1-[3-(benzimidazol-1-yl)propyl]-3-(2-methylphenyl)thiourea

C18H20N4S — CID 8600216

IUPAC1-[3-(benzimidazol-1-yl)propyl]-3-(2-methylphenyl)thiourea
SMILESCc1ccccc1NC(=S)NCCCn1cnc2ccccc21
InChIInChI=1S/C18H20N4S/c1-14-7-2-3-8-15(14)21-18(23)19-11-6-12-22-13-20-16-9-4-5-10-17(16)22/h2-5,7-10,13H,6,11-12H2,1H3,(H2,19,21,23)
InChIKeyMDAAURIDJQVNDX-UHFFFAOYSA-N
MW324.45 g/mol
LogP3.72
Rot. Bonds5

About 1-[3-(benzimidazol-1-yl)propyl]-3-(2-methylphenyl)thiourea

1-[3-(benzimidazol-1-yl)propyl]-3-(2-methylphenyl)thiourea (PubChem CID 8600216) has the molecular formula C18H20N4S and a molecular weight of 324.45 g/mol. Its IUPAC name is 1-[3-(benzimidazol-1-yl)propyl]-3-(2-methylphenyl)thiourea.

Molecular Properties

Compound Name1-[3-(benzimidazol-1-yl)propyl]-3-(2-methylphenyl)thiourea
PubChem CID8600216
Molecular FormulaC18H20N4S
Molecular Weight324.45 g/mol
Exact Mass324.14
IUPAC Name1-[3-(benzimidazol-1-yl)propyl]-3-(2-methylphenyl)thiourea
SMILESCc1ccccc1NC(=S)NCCCn1cnc2ccccc21
InChIInChI=1S/C18H20N4S/c1-14-7-2-3-8-15(14)21-18(23)19-11-6-12-22-13-20-16-9-4-5-10-17(16)22/h2-5,7-10,13H,6,11-12H2,1H3,(H2,19,21,23)
InChIKeyMDAAURIDJQVNDX-UHFFFAOYSA-N
XLogP3.72
TPSA41.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.45
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 1-[3-(benzimidazol-1-yl)propyl]-3-(2-methylphenyl)thiourea 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-[3-(benzimidazol-1-yl)propyl]-3-(2-methylphenyl)thiourea?
The IUPAC name of 1-[3-(benzimidazol-1-yl)propyl]-3-(2-methylphenyl)thiourea (CID 8600216) is 1-[3-(benzimidazol-1-yl)propyl]-3-(2-methylphenyl)thiourea.
What is the SMILES notation for 1-[3-(benzimidazol-1-yl)propyl]-3-(2-methylphenyl)thiourea?
The canonical SMILES for 1-[3-(benzimidazol-1-yl)propyl]-3-(2-methylphenyl)thiourea is Cc1ccccc1NC(=S)NCCCn1cnc2ccccc21.
What is the InChIKey of 1-[3-(benzimidazol-1-yl)propyl]-3-(2-methylphenyl)thiourea?
The InChIKey is MDAAURIDJQVNDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4S/c1-14-7-2-3-8-15(14)21-18(23)19-11-6-12-22-13-20-16-9-4-5-10-17(16)22/h2-5,7-10,13H,6,11-12H2,1H3,(H2,19,21,23).
What are the key properties of 1-[3-(benzimidazol-1-yl)propyl]-3-(2-methylphenyl)thiourea?
1-[3-(benzimidazol-1-yl)propyl]-3-(2-methylphenyl)thiourea has a molecular weight of 324.45 g/mol, XLogP of 3.72, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(benzimidazol-1-yl)propyl]-3-(2-methylphenyl)thiourea is sourced from PubChem (CID 8600216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).