1-cyano-3-pyridin-4-ylthiourea

C7H6N4S — CID 13358277

IUPAC1-cyano-3-pyridin-4-ylthiourea
SMILESN#CNC(=S)Nc1ccncc1
InChIInChI=1S/C7H6N4S/c8-5-10-7(12)11-6-1-3-9-4-2-6/h1-4H,(H2,9,10,11,12)
InChIKeyODVWORSODFIMSN-UHFFFAOYSA-N
MW178.22 g/mol
LogP0.85
Rot. Bonds1

About 1-cyano-3-pyridin-4-ylthiourea

1-cyano-3-pyridin-4-ylthiourea (PubChem CID 13358277) has the molecular formula C7H6N4S and a molecular weight of 178.22 g/mol. Its IUPAC name is 1-cyano-3-pyridin-4-ylthiourea.

Molecular Properties

Compound Name1-cyano-3-pyridin-4-ylthiourea
PubChem CID13358277
Molecular FormulaC7H6N4S
Molecular Weight178.22 g/mol
Exact Mass178.03
IUPAC Name1-cyano-3-pyridin-4-ylthiourea
SMILESN#CNC(=S)Nc1ccncc1
InChIInChI=1S/C7H6N4S/c8-5-10-7(12)11-6-1-3-9-4-2-6/h1-4H,(H2,9,10,11,12)
InChIKeyODVWORSODFIMSN-UHFFFAOYSA-N
XLogP0.85
TPSA60.74 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.22
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-cyano-3-pyridin-4-ylthiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-cyano-3-pyridin-4-ylthiourea?
The IUPAC name of 1-cyano-3-pyridin-4-ylthiourea (CID 13358277) is 1-cyano-3-pyridin-4-ylthiourea.
What is the SMILES notation for 1-cyano-3-pyridin-4-ylthiourea?
The canonical SMILES for 1-cyano-3-pyridin-4-ylthiourea is N#CNC(=S)Nc1ccncc1.
What is the InChIKey of 1-cyano-3-pyridin-4-ylthiourea?
The InChIKey is ODVWORSODFIMSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N4S/c8-5-10-7(12)11-6-1-3-9-4-2-6/h1-4H,(H2,9,10,11,12).
What are the key properties of 1-cyano-3-pyridin-4-ylthiourea?
1-cyano-3-pyridin-4-ylthiourea has a molecular weight of 178.22 g/mol, XLogP of 0.85, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-3-pyridin-4-ylthiourea is sourced from PubChem (CID 13358277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).