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

C11H13N9S2 — CID 18953822

IUPAC1-cyano-3-[[4-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]methyl]-2-methylguanidine
SMILESC/N=C(\NC#N)NCc1nc(-c2csc(N=C(N)N)n2)cs1
InChIInChI=1S/C11H13N9S2/c1-15-10(17-5-12)16-2-8-18-6(3-21-8)7-4-22-11(19-7)20-9(13)14/h3-4H,2H2,1H3,(H2,15,16,17)(H4,13,14,19,20)
InChIKeyGLWQCESSKPQIBR-UHFFFAOYSA-N
MW335.42 g/mol
LogP0.32
Rot. Bonds4

About 1-cyano-3-[[4-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]methyl]-2-methylguanidine

1-cyano-3-[[4-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]methyl]-2-methylguanidine (PubChem CID 18953822) has the molecular formula C11H13N9S2 and a molecular weight of 335.42 g/mol. Its IUPAC name is 1-cyano-3-[[4-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-cyano-3-[[4-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]methyl]-2-methylguanidine
PubChem CID18953822
Molecular FormulaC11H13N9S2
Molecular Weight335.42 g/mol
Exact Mass335.07
IUPAC Name1-cyano-3-[[4-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]methyl]-2-methylguanidine
SMILESC/N=C(\NC#N)NCc1nc(-c2csc(N=C(N)N)n2)cs1
InChIInChI=1S/C11H13N9S2/c1-15-10(17-5-12)16-2-8-18-6(3-21-8)7-4-22-11(19-7)20-9(13)14/h3-4H,2H2,1H3,(H2,15,16,17)(H4,13,14,19,20)
InChIKeyGLWQCESSKPQIBR-UHFFFAOYSA-N
XLogP0.32
TPSA150.39 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.42
LogP ≤ 50.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-cyano-3-[[4-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]methyl]-2-methylguanidine?
The IUPAC name of 1-cyano-3-[[4-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]methyl]-2-methylguanidine (CID 18953822) is 1-cyano-3-[[4-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]methyl]-2-methylguanidine.
What is the SMILES notation for 1-cyano-3-[[4-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]methyl]-2-methylguanidine?
The canonical SMILES for 1-cyano-3-[[4-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]methyl]-2-methylguanidine is C/N=C(\NC#N)NCc1nc(-c2csc(N=C(N)N)n2)cs1.
What is the InChIKey of 1-cyano-3-[[4-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]methyl]-2-methylguanidine?
The InChIKey is GLWQCESSKPQIBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N9S2/c1-15-10(17-5-12)16-2-8-18-6(3-21-8)7-4-22-11(19-7)20-9(13)14/h3-4H,2H2,1H3,(H2,15,16,17)(H4,13,14,19,20).
What are the key properties of 1-cyano-3-[[4-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]methyl]-2-methylguanidine?
1-cyano-3-[[4-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]methyl]-2-methylguanidine has a molecular weight of 335.42 g/mol, XLogP of 0.32, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-3-[[4-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]methyl]-2-methylguanidine is sourced from PubChem (CID 18953822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).