1-[2-(1H-benzimidazol-2-yl)ethyl]-1-cyclopentyl-3-(oxolan-2-ylmethyl)thiourea

C20H28N4OS — CID 3870223

IUPAC1-[2-(1H-benzimidazol-2-yl)ethyl]-1-cyclopentyl-3-(oxolan-2-ylmethyl)thiourea
SMILESS=C(NCC1CCCO1)N(CCc1nc2ccccc2[nH]1)C1CCCC1
InChIInChI=1S/C20H28N4OS/c26-20(21-14-16-8-5-13-25-16)24(15-6-1-2-7-15)12-11-19-22-17-9-3-4-10-18(17)23-19/h3-4,9-10,15-16H,1-2,5-8,11-14H2,(H,21,26)(H,22,23)
InChIKeyZDCXJOHPNAXMPQ-UHFFFAOYSA-N
MW372.54 g/mol
LogP3.40
Rot. Bonds6

About 1-[2-(1H-benzimidazol-2-yl)ethyl]-1-cyclopentyl-3-(oxolan-2-ylmethyl)thiourea

1-[2-(1H-benzimidazol-2-yl)ethyl]-1-cyclopentyl-3-(oxolan-2-ylmethyl)thiourea (PubChem CID 3870223) has the molecular formula C20H28N4OS and a molecular weight of 372.54 g/mol. Its IUPAC name is 1-[2-(1H-benzimidazol-2-yl)ethyl]-1-cyclopentyl-3-(oxolan-2-ylmethyl)thiourea.

Molecular Properties

Compound Name1-[2-(1H-benzimidazol-2-yl)ethyl]-1-cyclopentyl-3-(oxolan-2-ylmethyl)thiourea
PubChem CID3870223
Molecular FormulaC20H28N4OS
Molecular Weight372.54 g/mol
Exact Mass372.20
IUPAC Name1-[2-(1H-benzimidazol-2-yl)ethyl]-1-cyclopentyl-3-(oxolan-2-ylmethyl)thiourea
SMILESS=C(NCC1CCCO1)N(CCc1nc2ccccc2[nH]1)C1CCCC1
InChIInChI=1S/C20H28N4OS/c26-20(21-14-16-8-5-13-25-16)24(15-6-1-2-7-15)12-11-19-22-17-9-3-4-10-18(17)23-19/h3-4,9-10,15-16H,1-2,5-8,11-14H2,(H,21,26)(H,22,23)
InChIKeyZDCXJOHPNAXMPQ-UHFFFAOYSA-N
XLogP3.40
TPSA53.18 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.54
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[2-(1H-benzimidazol-2-yl)ethyl]-1-cyclopentyl-3-(oxolan-2-ylmethyl)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-[2-(1H-benzimidazol-2-yl)ethyl]-1-cyclopentyl-3-(oxolan-2-ylmethyl)thiourea?
The IUPAC name of 1-[2-(1H-benzimidazol-2-yl)ethyl]-1-cyclopentyl-3-(oxolan-2-ylmethyl)thiourea (CID 3870223) is 1-[2-(1H-benzimidazol-2-yl)ethyl]-1-cyclopentyl-3-(oxolan-2-ylmethyl)thiourea.
What is the SMILES notation for 1-[2-(1H-benzimidazol-2-yl)ethyl]-1-cyclopentyl-3-(oxolan-2-ylmethyl)thiourea?
The canonical SMILES for 1-[2-(1H-benzimidazol-2-yl)ethyl]-1-cyclopentyl-3-(oxolan-2-ylmethyl)thiourea is S=C(NCC1CCCO1)N(CCc1nc2ccccc2[nH]1)C1CCCC1.
What is the InChIKey of 1-[2-(1H-benzimidazol-2-yl)ethyl]-1-cyclopentyl-3-(oxolan-2-ylmethyl)thiourea?
The InChIKey is ZDCXJOHPNAXMPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4OS/c26-20(21-14-16-8-5-13-25-16)24(15-6-1-2-7-15)12-11-19-22-17-9-3-4-10-18(17)23-19/h3-4,9-10,15-16H,1-2,5-8,11-14H2,(H,21,26)(H,22,23).
What are the key properties of 1-[2-(1H-benzimidazol-2-yl)ethyl]-1-cyclopentyl-3-(oxolan-2-ylmethyl)thiourea?
1-[2-(1H-benzimidazol-2-yl)ethyl]-1-cyclopentyl-3-(oxolan-2-ylmethyl)thiourea has a molecular weight of 372.54 g/mol, XLogP of 3.40, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1H-benzimidazol-2-yl)ethyl]-1-cyclopentyl-3-(oxolan-2-ylmethyl)thiourea is sourced from PubChem (CID 3870223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).