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

C20H28N4OS — CID 45076361

IUPAC3-[2-(1H-benzimidazol-2-yl)ethyl]-1-cyclopentyl-1-(oxolan-2-ylmethyl)thiourea
SMILESS=C(NCCc1nc2ccccc2[nH]1)N(CC1CCCO1)C1CCCC1
InChIInChI=1S/C20H28N4OS/c26-20(21-12-11-19-22-17-9-3-4-10-18(17)23-19)24(15-6-1-2-7-15)14-16-8-5-13-25-16/h3-4,9-10,15-16H,1-2,5-8,11-14H2,(H,21,26)(H,22,23)
InChIKeySQCHIXCGNSEQIS-UHFFFAOYSA-N
MW372.54 g/mol
LogP3.40
Rot. Bonds6

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

3-[2-(1H-benzimidazol-2-yl)ethyl]-1-cyclopentyl-1-(oxolan-2-ylmethyl)thiourea (PubChem CID 45076361) has the molecular formula C20H28N4OS and a molecular weight of 372.54 g/mol. Its IUPAC name is 3-[2-(1H-benzimidazol-2-yl)ethyl]-1-cyclopentyl-1-(oxolan-2-ylmethyl)thiourea.

Molecular Properties

Compound Name3-[2-(1H-benzimidazol-2-yl)ethyl]-1-cyclopentyl-1-(oxolan-2-ylmethyl)thiourea
PubChem CID45076361
Molecular FormulaC20H28N4OS
Molecular Weight372.54 g/mol
Exact Mass372.20
IUPAC Name3-[2-(1H-benzimidazol-2-yl)ethyl]-1-cyclopentyl-1-(oxolan-2-ylmethyl)thiourea
SMILESS=C(NCCc1nc2ccccc2[nH]1)N(CC1CCCO1)C1CCCC1
InChIInChI=1S/C20H28N4OS/c26-20(21-12-11-19-22-17-9-3-4-10-18(17)23-19)24(15-6-1-2-7-15)14-16-8-5-13-25-16/h3-4,9-10,15-16H,1-2,5-8,11-14H2,(H,21,26)(H,22,23)
InChIKeySQCHIXCGNSEQIS-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'}

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Related Compounds

1-[2-(1H-benzimidazol-2-yl)ethyl]-1-cyclopentyl-3-(oxolan-2-ylmethyl)thiourea
CID 3870223
1-cyclopentyl-1-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)ethyl]-3-(oxolan-2-ylmethyl)thiourea
CID 3224048
1-[2-(1H-benzimidazol-2-yl)ethyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111408032
N-[2-(1H-benzimidazol-2-yl)ethyl]bicyclo[3.1.0]hexane-6-carboxamide
CID 79671903
3-(1H-benzimidazol-2-yl)-N-(oxolan-2-ylmethyl)-N-(thiophen-3-ylmethyl)propanamide
CID 46999216
3-amino-N-[2-(1H-benzimidazol-2-yl)ethyl]cyclohexane-1-carboxamide
CID 119835113
N-ethyl-N-[[(2S)-oxan-2-yl]methyl]-1H-benzimidazole-2-carboxamide
CID 99927726
3-[2-(1H-benzimidazol-2-yl)ethyl]-1-cyclohexyl-1-(2,4-difluorophenyl)urea
CID 45076326
(2R)-N-[2-(1H-benzimidazol-2-yl)ethyl]morpholine-2-carboxamide
CID 99824773
1-[2-(1H-benzimidazol-2-yl)ethyl]-3-cyclohexyl-2-methylguanidine;hydroiodide
CID 110958206
2-amino-N-[2-(1H-benzimidazol-2-yl)ethyl]-2-(oxan-4-yl)acetamide
CID 120797230
2-[(2R)-1-[(2S)-oxolan-2-yl]propan-2-yl]-1H-benzimidazole
CID 7068341

Frequently Asked Questions

What is the IUPAC name of 3-[2-(1H-benzimidazol-2-yl)ethyl]-1-cyclopentyl-1-(oxolan-2-ylmethyl)thiourea?
The IUPAC name of 3-[2-(1H-benzimidazol-2-yl)ethyl]-1-cyclopentyl-1-(oxolan-2-ylmethyl)thiourea (CID 45076361) is 3-[2-(1H-benzimidazol-2-yl)ethyl]-1-cyclopentyl-1-(oxolan-2-ylmethyl)thiourea.
What is the SMILES notation for 3-[2-(1H-benzimidazol-2-yl)ethyl]-1-cyclopentyl-1-(oxolan-2-ylmethyl)thiourea?
The canonical SMILES for 3-[2-(1H-benzimidazol-2-yl)ethyl]-1-cyclopentyl-1-(oxolan-2-ylmethyl)thiourea is S=C(NCCc1nc2ccccc2[nH]1)N(CC1CCCO1)C1CCCC1.
What is the InChIKey of 3-[2-(1H-benzimidazol-2-yl)ethyl]-1-cyclopentyl-1-(oxolan-2-ylmethyl)thiourea?
The InChIKey is SQCHIXCGNSEQIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4OS/c26-20(21-12-11-19-22-17-9-3-4-10-18(17)23-19)24(15-6-1-2-7-15)14-16-8-5-13-25-16/h3-4,9-10,15-16H,1-2,5-8,11-14H2,(H,21,26)(H,22,23).
What are the key properties of 3-[2-(1H-benzimidazol-2-yl)ethyl]-1-cyclopentyl-1-(oxolan-2-ylmethyl)thiourea?
3-[2-(1H-benzimidazol-2-yl)ethyl]-1-cyclopentyl-1-(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 3-[2-(1H-benzimidazol-2-yl)ethyl]-1-cyclopentyl-1-(oxolan-2-ylmethyl)thiourea is sourced from PubChem (CID 45076361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).