1-cyclopentyl-1-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)ethyl]-3-(oxolan-2-ylmethyl)thiourea

C22H32N4OS — CID 3224048

IUPAC1-cyclopentyl-1-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)ethyl]-3-(oxolan-2-ylmethyl)thiourea
SMILESCc1cc2nc(CCN(C(=S)NCC3CCCO3)C3CCCC3)[nH]c2cc1C
InChIInChI=1S/C22H32N4OS/c1-15-12-19-20(13-16(15)2)25-21(24-19)9-10-26(17-6-3-4-7-17)22(28)23-14-18-8-5-11-27-18/h12-13,17-18H,3-11,14H2,1-2H3,(H,23,28)(H,24,25)
InChIKeyNKMVYFQPPRRHFR-UHFFFAOYSA-N
MW400.59 g/mol
LogP4.02
Rot. Bonds6

About 1-cyclopentyl-1-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)ethyl]-3-(oxolan-2-ylmethyl)thiourea

1-cyclopentyl-1-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)ethyl]-3-(oxolan-2-ylmethyl)thiourea (PubChem CID 3224048) has the molecular formula C22H32N4OS and a molecular weight of 400.59 g/mol. Its IUPAC name is 1-cyclopentyl-1-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)ethyl]-3-(oxolan-2-ylmethyl)thiourea.

Molecular Properties

Compound Name1-cyclopentyl-1-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)ethyl]-3-(oxolan-2-ylmethyl)thiourea
PubChem CID3224048
Molecular FormulaC22H32N4OS
Molecular Weight400.59 g/mol
Exact Mass400.23
IUPAC Name1-cyclopentyl-1-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)ethyl]-3-(oxolan-2-ylmethyl)thiourea
SMILESCc1cc2nc(CCN(C(=S)NCC3CCCO3)C3CCCC3)[nH]c2cc1C
InChIInChI=1S/C22H32N4OS/c1-15-12-19-20(13-16(15)2)25-21(24-19)9-10-26(17-6-3-4-7-17)22(28)23-14-18-8-5-11-27-18/h12-13,17-18H,3-11,14H2,1-2H3,(H,23,28)(H,24,25)
InChIKeyNKMVYFQPPRRHFR-UHFFFAOYSA-N
XLogP4.02
TPSA53.18 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.59
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-cyclopentyl-1-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)ethyl]-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

Related Compounds

1-[2-(1H-benzimidazol-2-yl)ethyl]-1-cyclopentyl-3-(oxolan-2-ylmethyl)thiourea
CID 3870223
3-benzyl-1-cyclopentyl-1-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)ethyl]urea
CID 1454842
3-[2-(1H-benzimidazol-2-yl)ethyl]-1-cyclopentyl-1-(oxolan-2-ylmethyl)thiourea
CID 45076361
1-cyclohexyl-1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 1175214
1-cyclopentyl-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 1146412
1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-hydroxyethyl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 1136916
1-cyclopentyl-1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 1169391
1-cyclopentyl-1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 1169392
1-[2-(diethylamino)ethyl]-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(oxolan-2-ylmethyl)thiourea
CID 3172790
1-[2-(diethylamino)ethyl]-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 40593412
2-(cyclopentylmethyl)-5,6-dimethyl-1H-benzimidazole
CID 60977974
1-cyclopentyl-1-[(7-methyltetrazolo[1,5-a]quinolin-4-yl)methyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 7442680

Frequently Asked Questions

What is the IUPAC name of 1-cyclopentyl-1-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)ethyl]-3-(oxolan-2-ylmethyl)thiourea?
The IUPAC name of 1-cyclopentyl-1-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)ethyl]-3-(oxolan-2-ylmethyl)thiourea (CID 3224048) is 1-cyclopentyl-1-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)ethyl]-3-(oxolan-2-ylmethyl)thiourea.
What is the SMILES notation for 1-cyclopentyl-1-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)ethyl]-3-(oxolan-2-ylmethyl)thiourea?
The canonical SMILES for 1-cyclopentyl-1-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)ethyl]-3-(oxolan-2-ylmethyl)thiourea is Cc1cc2nc(CCN(C(=S)NCC3CCCO3)C3CCCC3)[nH]c2cc1C.
What is the InChIKey of 1-cyclopentyl-1-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)ethyl]-3-(oxolan-2-ylmethyl)thiourea?
The InChIKey is NKMVYFQPPRRHFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4OS/c1-15-12-19-20(13-16(15)2)25-21(24-19)9-10-26(17-6-3-4-7-17)22(28)23-14-18-8-5-11-27-18/h12-13,17-18H,3-11,14H2,1-2H3,(H,23,28)(H,24,25).
What are the key properties of 1-cyclopentyl-1-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)ethyl]-3-(oxolan-2-ylmethyl)thiourea?
1-cyclopentyl-1-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)ethyl]-3-(oxolan-2-ylmethyl)thiourea has a molecular weight of 400.59 g/mol, XLogP of 4.02, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopentyl-1-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)ethyl]-3-(oxolan-2-ylmethyl)thiourea is sourced from PubChem (CID 3224048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).