1-cyano-2-methyl-1-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethyl]guanidine

C9H13N5S2 — CID 19373027

IUPAC1-cyano-2-methyl-1-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethyl]guanidine
SMILESC/N=C(\N)N(C#N)CCSCc1nccs1
InChIInChI=1S/C9H13N5S2/c1-12-9(11)14(7-10)3-5-15-6-8-13-2-4-16-8/h2,4H,3,5-6H2,1H3,(H2,11,12)
InChIKeyNRKHXIASTFVYFM-UHFFFAOYSA-N
MW255.37 g/mol
LogP1.10
Rot. Bonds5

About 1-cyano-2-methyl-1-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethyl]guanidine

1-cyano-2-methyl-1-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethyl]guanidine (PubChem CID 19373027) has the molecular formula C9H13N5S2 and a molecular weight of 255.37 g/mol. Its IUPAC name is 1-cyano-2-methyl-1-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethyl]guanidine.

Molecular Properties

Compound Name1-cyano-2-methyl-1-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethyl]guanidine
PubChem CID19373027
Molecular FormulaC9H13N5S2
Molecular Weight255.37 g/mol
Exact Mass255.06
IUPAC Name1-cyano-2-methyl-1-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethyl]guanidine
SMILESC/N=C(\N)N(C#N)CCSCc1nccs1
InChIInChI=1S/C9H13N5S2/c1-12-9(11)14(7-10)3-5-15-6-8-13-2-4-16-8/h2,4H,3,5-6H2,1H3,(H2,11,12)
InChIKeyNRKHXIASTFVYFM-UHFFFAOYSA-N
XLogP1.10
TPSA78.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.37
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-2-methyl-1-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethyl]guanidine?
The IUPAC name of 1-cyano-2-methyl-1-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethyl]guanidine (CID 19373027) is 1-cyano-2-methyl-1-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethyl]guanidine.
What is the SMILES notation for 1-cyano-2-methyl-1-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethyl]guanidine?
The canonical SMILES for 1-cyano-2-methyl-1-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethyl]guanidine is C/N=C(\N)N(C#N)CCSCc1nccs1.
What is the InChIKey of 1-cyano-2-methyl-1-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethyl]guanidine?
The InChIKey is NRKHXIASTFVYFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N5S2/c1-12-9(11)14(7-10)3-5-15-6-8-13-2-4-16-8/h2,4H,3,5-6H2,1H3,(H2,11,12).
What are the key properties of 1-cyano-2-methyl-1-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethyl]guanidine?
1-cyano-2-methyl-1-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethyl]guanidine has a molecular weight of 255.37 g/mol, XLogP of 1.10, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-2-methyl-1-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethyl]guanidine is sourced from PubChem (CID 19373027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).