1-cyano-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-2-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethyl]guanidine

C15H21N7S3 — CID 13499374

IUPAC1-cyano-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-2-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethyl]guanidine
SMILESCc1[nH]cnc1CSCCN/C(=N/CCSCc1nccs1)NC#N
InChIInChI=1S/C15H21N7S3/c1-12-13(22-11-21-12)8-23-5-2-18-15(20-10-16)19-3-6-24-9-14-17-4-7-25-14/h4,7,11H,2-3,5-6,8-9H2,1H3,(H,21,22)(H2,18,19,20)
InChIKeyCKSKVWHYYTZWTK-UHFFFAOYSA-N
MW395.58 g/mol
LogP2.36
Rot. Bonds10

About 1-cyano-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-2-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethyl]guanidine

1-cyano-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-2-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethyl]guanidine (PubChem CID 13499374) has the molecular formula C15H21N7S3 and a molecular weight of 395.58 g/mol. Its IUPAC name is 1-cyano-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-2-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethyl]guanidine.

Molecular Properties

Compound Name1-cyano-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-2-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethyl]guanidine
PubChem CID13499374
Molecular FormulaC15H21N7S3
Molecular Weight395.58 g/mol
Exact Mass395.10
IUPAC Name1-cyano-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-2-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethyl]guanidine
SMILESCc1[nH]cnc1CSCCN/C(=N/CCSCc1nccs1)NC#N
InChIInChI=1S/C15H21N7S3/c1-12-13(22-11-21-12)8-23-5-2-18-15(20-10-16)19-3-6-24-9-14-17-4-7-25-14/h4,7,11H,2-3,5-6,8-9H2,1H3,(H,21,22)(H2,18,19,20)
InChIKeyCKSKVWHYYTZWTK-UHFFFAOYSA-N
XLogP2.36
TPSA101.78 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.58
LogP ≤ 52.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imidazole_B(2)', 'substructure': 'N/A'}, {'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'}

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Frequently Asked Questions

What is the IUPAC name of 1-cyano-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-2-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethyl]guanidine?
The IUPAC name of 1-cyano-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-2-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethyl]guanidine (CID 13499374) is 1-cyano-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-2-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethyl]guanidine.
What is the SMILES notation for 1-cyano-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-2-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethyl]guanidine?
The canonical SMILES for 1-cyano-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-2-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethyl]guanidine is Cc1[nH]cnc1CSCCN/C(=N/CCSCc1nccs1)NC#N.
What is the InChIKey of 1-cyano-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-2-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethyl]guanidine?
The InChIKey is CKSKVWHYYTZWTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N7S3/c1-12-13(22-11-21-12)8-23-5-2-18-15(20-10-16)19-3-6-24-9-14-17-4-7-25-14/h4,7,11H,2-3,5-6,8-9H2,1H3,(H,21,22)(H2,18,19,20).
What are the key properties of 1-cyano-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-2-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethyl]guanidine?
1-cyano-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-2-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethyl]guanidine has a molecular weight of 395.58 g/mol, XLogP of 2.36, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-2-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethyl]guanidine is sourced from PubChem (CID 13499374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).