CAS 106649-96-1

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Also known as: 106649-96-1, 8535iq0676, [2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methyl carbamimidothioate, Carbamimidothioic acid, (2-((aminoiminomethyl)amino)-4-thiazolyl)methyl ester, (2-((diaminomethylene)amino)thiazol-4-yl)methyl carbamimidothioate, Famotidine impurity h [ep]

Molecular Formula

C₆H₁₀N₆S₂

Molecular Weight

230.3 g/mol

InChI Key

QUBHCMPAOWIZMT-UHFFFAOYSA-N

FDA UNII

8535IQ0676

1 2D Structure

CAS 106649-96-1

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methyl carbamimidothioate

2.1.2 InChI

InChI=1S/C6H10N6S2/c7-4(8)12-6-11-3(2-14-6)1-13-5(9)10/h2H,1H2,(H3,9,10)(H4,7,8,11,12)

2.1.3 InChI Key

QUBHCMPAOWIZMT-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1=C(N=C(S1)N=C(N)N)CSC(=N)N

2.2 Other Identifiers

2.2.1 UNII

8535IQ0676

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 106649-96-1

2. 8535iq0676

3. [2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methyl Carbamimidothioate

4. Carbamimidothioic Acid, (2-((aminoiminomethyl)amino)-4-thiazolyl)methyl Ester

5. (2-((diaminomethylene)amino)thiazol-4-yl)methyl Carbamimidothioate

6. Famotidine Impurity H [ep]

7. Unii-8535iq0676

8. Starbld0008947

9. Schembl1903834

10. Schembl10782626

11. Dtxsid50147717

12. Zinc2241666

13. Famotidine Impurity H [ep Impurity]

14. S-[(2-guanidino-4-thiazolyl)methyl]isothiourea

15. S-[(2-guanidino-thiazol-4-yl)methyl]isothiourea

16. Q27269585

2.4 Create Date

2005-07-13

3 Chemical and Physical Properties

Molecular Formula	C₆H₁₀N₆S₂
Molecular Weight	230.3 g/mol
XLogP3	0.6
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	4
Exact Mass	230.04083669 g/mol
Monoisotopic Mass	230.04083669 g/mol
Topological Polar Surface Area	181 Å²
Heavy Atom Count	14
Formal Charge	0
Complexity	239
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1