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

C9H13N5S2 — CID 19373026

IUPAC2-cyano-1-methyl-1-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethyl]guanidine
SMILESCN(CCSCc1nccs1)/C(N)=N/C#N
InChIInChI=1S/C9H13N5S2/c1-14(9(11)13-7-10)3-5-15-6-8-12-2-4-16-8/h2,4H,3,5-6H2,1H3,(H2,11,13)
InChIKeyOGGWAPZEDMDHSV-UHFFFAOYSA-N
MW255.37 g/mol
LogP1.10
Rot. Bonds5

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

2-cyano-1-methyl-1-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethyl]guanidine (PubChem CID 19373026) has the molecular formula C9H13N5S2 and a molecular weight of 255.37 g/mol. Its IUPAC name is 2-cyano-1-methyl-1-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethyl]guanidine.

Molecular Properties

Compound Name2-cyano-1-methyl-1-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethyl]guanidine
PubChem CID19373026
Molecular FormulaC9H13N5S2
Molecular Weight255.37 g/mol
Exact Mass255.06
IUPAC Name2-cyano-1-methyl-1-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethyl]guanidine
SMILESCN(CCSCc1nccs1)/C(N)=N/C#N
InChIInChI=1S/C9H13N5S2/c1-14(9(11)13-7-10)3-5-15-6-8-12-2-4-16-8/h2,4H,3,5-6H2,1H3,(H2,11,13)
InChIKeyOGGWAPZEDMDHSV-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': '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 2-cyano-1-methyl-1-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethyl]guanidine?
The IUPAC name of 2-cyano-1-methyl-1-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethyl]guanidine (CID 19373026) is 2-cyano-1-methyl-1-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethyl]guanidine.
What is the SMILES notation for 2-cyano-1-methyl-1-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethyl]guanidine?
The canonical SMILES for 2-cyano-1-methyl-1-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethyl]guanidine is CN(CCSCc1nccs1)/C(N)=N/C#N.
What is the InChIKey of 2-cyano-1-methyl-1-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethyl]guanidine?
The InChIKey is OGGWAPZEDMDHSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N5S2/c1-14(9(11)13-7-10)3-5-15-6-8-12-2-4-16-8/h2,4H,3,5-6H2,1H3,(H2,11,13).
What are the key properties of 2-cyano-1-methyl-1-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethyl]guanidine?
2-cyano-1-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 2-cyano-1-methyl-1-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethyl]guanidine is sourced from PubChem (CID 19373026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).