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

C24H25N5S — CID 1454772

IUPAC1-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)ethyl]-3-phenyl-1-(pyridin-3-ylmethyl)thiourea
SMILESCc1cc2nc(CCN(Cc3cccnc3)C(=S)Nc3ccccc3)[nH]c2cc1C
InChIInChI=1S/C24H25N5S/c1-17-13-21-22(14-18(17)2)28-23(27-21)10-12-29(16-19-7-6-11-25-15-19)24(30)26-20-8-4-3-5-9-20/h3-9,11,13-15H,10,12,16H2,1-2H3,(H,26,30)(H,27,28)
InChIKeyANPNRLKOCVJDFZ-UHFFFAOYSA-N
MW415.57 g/mol
LogP5.02
Rot. Bonds6

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

1-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)ethyl]-3-phenyl-1-(pyridin-3-ylmethyl)thiourea (PubChem CID 1454772) has the molecular formula C24H25N5S and a molecular weight of 415.57 g/mol. Its IUPAC name is 1-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)ethyl]-3-phenyl-1-(pyridin-3-ylmethyl)thiourea.

Molecular Properties

Compound Name1-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)ethyl]-3-phenyl-1-(pyridin-3-ylmethyl)thiourea
PubChem CID1454772
Molecular FormulaC24H25N5S
Molecular Weight415.57 g/mol
Exact Mass415.18
IUPAC Name1-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)ethyl]-3-phenyl-1-(pyridin-3-ylmethyl)thiourea
SMILESCc1cc2nc(CCN(Cc3cccnc3)C(=S)Nc3ccccc3)[nH]c2cc1C
InChIInChI=1S/C24H25N5S/c1-17-13-21-22(14-18(17)2)28-23(27-21)10-12-29(16-19-7-6-11-25-15-19)24(30)26-20-8-4-3-5-9-20/h3-9,11,13-15H,10,12,16H2,1-2H3,(H,26,30)(H,27,28)
InChIKeyANPNRLKOCVJDFZ-UHFFFAOYSA-N
XLogP5.02
TPSA56.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.57
LogP ≤ 55.02
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-benzyl-3-phenylthiourea
CID 3789743
3-cyclohexyl-1-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)ethyl]-1-(pyridin-3-ylmethyl)urea
CID 3615223
1-[2-(1H-benzimidazol-2-yl)ethyl]-1-benzyl-3-(3-methoxyphenyl)thiourea
CID 3224022
1-[2-(1H-benzimidazol-2-yl)ethyl]-1-benzyl-3-(4-methoxyphenyl)thiourea
CID 3869629
3-(4-chlorophenyl)-1-[2-(2-methyl-1H-indol-3-yl)ethyl]-1-(pyridin-3-ylmethyl)thiourea
CID 2157730
3-(3-chlorophenyl)-1-[2-(2-methyl-1H-indol-3-yl)ethyl]-1-(pyridin-3-ylmethyl)thiourea
CID 2157728
1-[2-(2,5-dimethyl-1H-indol-3-yl)ethyl]-3-(4-methoxyphenyl)-1-(pyridin-3-ylmethyl)thiourea
CID 2157828
1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-phenyl-1-(pyridin-3-ylmethyl)thiourea
CID 3170301
3-(3-chlorophenyl)-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(pyridin-3-ylmethyl)thiourea
CID 1136871
3-(4-methylphenyl)-1-[(4-methylphenyl)methyl]-1-(pyridin-3-ylmethyl)thiourea
CID 4070113
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-methylphenyl)-1-(pyridin-3-ylmethyl)thiourea
CID 4080886
1-[(2-chloro-6,7-dimethylquinolin-3-yl)methyl]-3-phenyl-1-(pyridin-3-ylmethyl)urea
CID 1459942

Frequently Asked Questions

What is the IUPAC name of 1-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)ethyl]-3-phenyl-1-(pyridin-3-ylmethyl)thiourea?
The IUPAC name of 1-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)ethyl]-3-phenyl-1-(pyridin-3-ylmethyl)thiourea (CID 1454772) is 1-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)ethyl]-3-phenyl-1-(pyridin-3-ylmethyl)thiourea.
What is the SMILES notation for 1-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)ethyl]-3-phenyl-1-(pyridin-3-ylmethyl)thiourea?
The canonical SMILES for 1-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)ethyl]-3-phenyl-1-(pyridin-3-ylmethyl)thiourea is Cc1cc2nc(CCN(Cc3cccnc3)C(=S)Nc3ccccc3)[nH]c2cc1C.
What is the InChIKey of 1-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)ethyl]-3-phenyl-1-(pyridin-3-ylmethyl)thiourea?
The InChIKey is ANPNRLKOCVJDFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5S/c1-17-13-21-22(14-18(17)2)28-23(27-21)10-12-29(16-19-7-6-11-25-15-19)24(30)26-20-8-4-3-5-9-20/h3-9,11,13-15H,10,12,16H2,1-2H3,(H,26,30)(H,27,28).
What are the key properties of 1-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)ethyl]-3-phenyl-1-(pyridin-3-ylmethyl)thiourea?
1-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)ethyl]-3-phenyl-1-(pyridin-3-ylmethyl)thiourea has a molecular weight of 415.57 g/mol, XLogP of 5.02, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)ethyl]-3-phenyl-1-(pyridin-3-ylmethyl)thiourea is sourced from PubChem (CID 1454772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).