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

C13H14N8S — CID 14022519

IUPAC1-cyano-3-[3-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]phenyl]-2-methylguanidine
SMILESC/N=C(\NC#N)Nc1cccc(-c2csc(N=C(N)N)n2)c1
InChIInChI=1S/C13H14N8S/c1-17-12(18-7-14)19-9-4-2-3-8(5-9)10-6-22-13(20-10)21-11(15)16/h2-6H,1H3,(H2,17,18,19)(H4,15,16,20,21)
InChIKeyQAJXFAVPCJPZCT-UHFFFAOYSA-N
MW314.38 g/mol
LogP1.18
Rot. Bonds3

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

1-cyano-3-[3-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]phenyl]-2-methylguanidine (PubChem CID 14022519) has the molecular formula C13H14N8S and a molecular weight of 314.38 g/mol. Its IUPAC name is 1-cyano-3-[3-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]phenyl]-2-methylguanidine.

Molecular Properties

Compound Name1-cyano-3-[3-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]phenyl]-2-methylguanidine
PubChem CID14022519
Molecular FormulaC13H14N8S
Molecular Weight314.38 g/mol
Exact Mass314.11
IUPAC Name1-cyano-3-[3-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]phenyl]-2-methylguanidine
SMILESC/N=C(\NC#N)Nc1cccc(-c2csc(N=C(N)N)n2)c1
InChIInChI=1S/C13H14N8S/c1-17-12(18-7-14)19-9-4-2-3-8(5-9)10-6-22-13(20-10)21-11(15)16/h2-6H,1H3,(H2,17,18,19)(H4,15,16,20,21)
InChIKeyQAJXFAVPCJPZCT-UHFFFAOYSA-N
XLogP1.18
TPSA137.50 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 51.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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-[3-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]phenyl]-2-methylguanidine?
The IUPAC name of 1-cyano-3-[3-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]phenyl]-2-methylguanidine (CID 14022519) is 1-cyano-3-[3-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]phenyl]-2-methylguanidine.
What is the SMILES notation for 1-cyano-3-[3-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]phenyl]-2-methylguanidine?
The canonical SMILES for 1-cyano-3-[3-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]phenyl]-2-methylguanidine is C/N=C(\NC#N)Nc1cccc(-c2csc(N=C(N)N)n2)c1.
What is the InChIKey of 1-cyano-3-[3-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]phenyl]-2-methylguanidine?
The InChIKey is QAJXFAVPCJPZCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N8S/c1-17-12(18-7-14)19-9-4-2-3-8(5-9)10-6-22-13(20-10)21-11(15)16/h2-6H,1H3,(H2,17,18,19)(H4,15,16,20,21).
What are the key properties of 1-cyano-3-[3-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]phenyl]-2-methylguanidine?
1-cyano-3-[3-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]phenyl]-2-methylguanidine has a molecular weight of 314.38 g/mol, XLogP of 1.18, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-3-[3-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]phenyl]-2-methylguanidine is sourced from PubChem (CID 14022519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).