1-[2-(1H-benzimidazol-2-yl)ethyl]-1-benzyl-3-phenylthiourea

C23H22N4S — CID 3789743

IUPAC1-[2-(1H-benzimidazol-2-yl)ethyl]-1-benzyl-3-phenylthiourea
SMILESS=C(Nc1ccccc1)N(CCc1nc2ccccc2[nH]1)Cc1ccccc1
InChIInChI=1S/C23H22N4S/c28-23(24-19-11-5-2-6-12-19)27(17-18-9-3-1-4-10-18)16-15-22-25-20-13-7-8-14-21(20)26-22/h1-14H,15-17H2,(H,24,28)(H,25,26)
InChIKeyJLHFLCWKYWGBMR-UHFFFAOYSA-N
MW386.52 g/mol
LogP5.00
Rot. Bonds6

About 1-[2-(1H-benzimidazol-2-yl)ethyl]-1-benzyl-3-phenylthiourea

1-[2-(1H-benzimidazol-2-yl)ethyl]-1-benzyl-3-phenylthiourea (PubChem CID 3789743) has the molecular formula C23H22N4S and a molecular weight of 386.52 g/mol. Its IUPAC name is 1-[2-(1H-benzimidazol-2-yl)ethyl]-1-benzyl-3-phenylthiourea.

Molecular Properties

Compound Name1-[2-(1H-benzimidazol-2-yl)ethyl]-1-benzyl-3-phenylthiourea
PubChem CID3789743
Molecular FormulaC23H22N4S
Molecular Weight386.52 g/mol
Exact Mass386.16
IUPAC Name1-[2-(1H-benzimidazol-2-yl)ethyl]-1-benzyl-3-phenylthiourea
SMILESS=C(Nc1ccccc1)N(CCc1nc2ccccc2[nH]1)Cc1ccccc1
InChIInChI=1S/C23H22N4S/c28-23(24-19-11-5-2-6-12-19)27(17-18-9-3-1-4-10-18)16-15-22-25-20-13-7-8-14-21(20)26-22/h1-14H,15-17H2,(H,24,28)(H,25,26)
InChIKeyJLHFLCWKYWGBMR-UHFFFAOYSA-N
XLogP5.00
TPSA43.95 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.52
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-benzyl-3-(4-methoxyphenyl)thiourea
CID 3869629
1-[2-(1H-benzimidazol-2-yl)ethyl]-1-benzyl-3-(3-methoxyphenyl)thiourea
CID 3224022
1-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)ethyl]-3-phenyl-1-(pyridin-3-ylmethyl)thiourea
CID 1454772
3-(3-acetylphenyl)-1-[2-(1H-benzimidazol-2-yl)ethyl]-1-benzylurea
CID 1454656
4-[[2-(1H-benzimidazol-2-yl)ethyl-[(4-fluorophenyl)methyl]carbamoyl]amino]benzoic acid
CID 22300931
3-[2-(1H-benzimidazol-2-yl)ethyl]-1-[(4-fluorophenyl)methyl]-1-propylthiourea
CID 45076351
2-(10-phenyldecyl)-1H-benzimidazole
CID 53277780
1-[2-(1H-benzimidazol-2-yl)ethyl]-3-(4-ethoxyphenyl)-1-[(4-fluorophenyl)methyl]urea
CID 1454622
1-benzyl-1-ethyl-3-phenylthiourea
CID 3561753
N-[3-(1H-benzimidazol-2-yl)propyl]-N-methyl-3-phenylpropan-1-amine
CID 24731956
1-butyl-3-(4-butylphenyl)-1-[(4-oxo-3H-quinazolin-2-yl)methyl]thiourea
CID 135789229
1-[2-(1H-benzimidazol-2-yl)ethyl]-3-(4-methoxyphenyl)thiourea
CID 13196132

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1H-benzimidazol-2-yl)ethyl]-1-benzyl-3-phenylthiourea?
The IUPAC name of 1-[2-(1H-benzimidazol-2-yl)ethyl]-1-benzyl-3-phenylthiourea (CID 3789743) is 1-[2-(1H-benzimidazol-2-yl)ethyl]-1-benzyl-3-phenylthiourea.
What is the SMILES notation for 1-[2-(1H-benzimidazol-2-yl)ethyl]-1-benzyl-3-phenylthiourea?
The canonical SMILES for 1-[2-(1H-benzimidazol-2-yl)ethyl]-1-benzyl-3-phenylthiourea is S=C(Nc1ccccc1)N(CCc1nc2ccccc2[nH]1)Cc1ccccc1.
What is the InChIKey of 1-[2-(1H-benzimidazol-2-yl)ethyl]-1-benzyl-3-phenylthiourea?
The InChIKey is JLHFLCWKYWGBMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4S/c28-23(24-19-11-5-2-6-12-19)27(17-18-9-3-1-4-10-18)16-15-22-25-20-13-7-8-14-21(20)26-22/h1-14H,15-17H2,(H,24,28)(H,25,26).
What are the key properties of 1-[2-(1H-benzimidazol-2-yl)ethyl]-1-benzyl-3-phenylthiourea?
1-[2-(1H-benzimidazol-2-yl)ethyl]-1-benzyl-3-phenylthiourea has a molecular weight of 386.52 g/mol, XLogP of 5.00, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1H-benzimidazol-2-yl)ethyl]-1-benzyl-3-phenylthiourea is sourced from PubChem (CID 3789743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).