1-[4-[2-(1-methylbenzimidazol-2-yl)ethyl]phenyl]-3-(3-methylsulfanylphenyl)urea

C24H24N4OS — CID 46382366

IUPAC1-[4-[2-(1-methylbenzimidazol-2-yl)ethyl]phenyl]-3-(3-methylsulfanylphenyl)urea
SMILESCSc1cccc(NC(=O)Nc2ccc(CCc3nc4ccccc4n3C)cc2)c1
InChIInChI=1S/C24H24N4OS/c1-28-22-9-4-3-8-21(22)27-23(28)15-12-17-10-13-18(14-11-17)25-24(29)26-19-6-5-7-20(16-19)30-2/h3-11,13-14,16H,12,15H2,1-2H3,(H2,25,26,29)
InChIKeyQQTHFTYGNCFNCI-UHFFFAOYSA-N
MW416.55 g/mol
LogP5.72
Rot. Bonds6

About 1-[4-[2-(1-methylbenzimidazol-2-yl)ethyl]phenyl]-3-(3-methylsulfanylphenyl)urea

1-[4-[2-(1-methylbenzimidazol-2-yl)ethyl]phenyl]-3-(3-methylsulfanylphenyl)urea (PubChem CID 46382366) has the molecular formula C24H24N4OS and a molecular weight of 416.55 g/mol. Its IUPAC name is 1-[4-[2-(1-methylbenzimidazol-2-yl)ethyl]phenyl]-3-(3-methylsulfanylphenyl)urea.

Molecular Properties

Compound Name1-[4-[2-(1-methylbenzimidazol-2-yl)ethyl]phenyl]-3-(3-methylsulfanylphenyl)urea
PubChem CID46382366
Molecular FormulaC24H24N4OS
Molecular Weight416.55 g/mol
Exact Mass416.17
IUPAC Name1-[4-[2-(1-methylbenzimidazol-2-yl)ethyl]phenyl]-3-(3-methylsulfanylphenyl)urea
SMILESCSc1cccc(NC(=O)Nc2ccc(CCc3nc4ccccc4n3C)cc2)c1
InChIInChI=1S/C24H24N4OS/c1-28-22-9-4-3-8-21(22)27-23(28)15-12-17-10-13-18(14-11-17)25-24(29)26-19-6-5-7-20(16-19)30-2/h3-11,13-14,16H,12,15H2,1-2H3,(H2,25,26,29)
InChIKeyQQTHFTYGNCFNCI-UHFFFAOYSA-N
XLogP5.72
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.55
LogP ≤ 55.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(1-Methylbenzimidazol-2-yl)methyl]-3-(4-methylphenyl)urea
CID 4798604
N-(2-benzylphenyl)-3-[5-(diethylsulfamoyl)-1-ethylbenzimidazol-2-yl]propanamide
CID 4239327
2-methyl-N-(4-phenylbutyl)benzimidazole-1-carboxamide
CID 137657038
2-(1-methylbenzimidazol-2-yl)sulfanyl-N-(1-phenylethyl)acetamide
CID 16319448
4-methyl-N-[(1-methyl-1H-benzimidazol-2-yl)methyl]aniline
CID 797034
4-[2-(1-Methyl-1H-benzoimidazol-2-yl)-ethyl]-phenylamine
CID 746140
N-(4-(1H-benzo[d]imidazol-2-yl)phenyl)-2-(phenylthio)acetamide
CID 1340147
N-[4-(5-methyl-1H-benzimidazol-2-yl)phenyl]-2-(phenylthio)acetamide
CID 2233956
N-(3,4-dimethylphenyl)-2-[2-[(E)-2-phenylethenyl]benzimidazol-1-yl]acetamide
CID 6109696
1-{2-Dimethylamino-6-[3-(5-methyl-4-phenyl-imidazol-1-yl)-propylsulfanyl]-phenyl}-3-pentyl-urea
CID 10254549
1-Benzyl-2-[2-(3-tert-butyl-ureido)-ethyl]-1H-benzoimidazole-5-sulfonic acid 4-fluoro-benzylamide
CID 44391752
2-Biphenyl-4-yl-6-(methylsulfonyl)-1H-benzimidazole
CID 44464942

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(1-methylbenzimidazol-2-yl)ethyl]phenyl]-3-(3-methylsulfanylphenyl)urea?
The IUPAC name of 1-[4-[2-(1-methylbenzimidazol-2-yl)ethyl]phenyl]-3-(3-methylsulfanylphenyl)urea (CID 46382366) is 1-[4-[2-(1-methylbenzimidazol-2-yl)ethyl]phenyl]-3-(3-methylsulfanylphenyl)urea.
What is the SMILES notation for 1-[4-[2-(1-methylbenzimidazol-2-yl)ethyl]phenyl]-3-(3-methylsulfanylphenyl)urea?
The canonical SMILES for 1-[4-[2-(1-methylbenzimidazol-2-yl)ethyl]phenyl]-3-(3-methylsulfanylphenyl)urea is CSc1cccc(NC(=O)Nc2ccc(CCc3nc4ccccc4n3C)cc2)c1.
What is the InChIKey of 1-[4-[2-(1-methylbenzimidazol-2-yl)ethyl]phenyl]-3-(3-methylsulfanylphenyl)urea?
The InChIKey is QQTHFTYGNCFNCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4OS/c1-28-22-9-4-3-8-21(22)27-23(28)15-12-17-10-13-18(14-11-17)25-24(29)26-19-6-5-7-20(16-19)30-2/h3-11,13-14,16H,12,15H2,1-2H3,(H2,25,26,29).
What are the key properties of 1-[4-[2-(1-methylbenzimidazol-2-yl)ethyl]phenyl]-3-(3-methylsulfanylphenyl)urea?
1-[4-[2-(1-methylbenzimidazol-2-yl)ethyl]phenyl]-3-(3-methylsulfanylphenyl)urea has a molecular weight of 416.55 g/mol, XLogP of 5.72, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(1-methylbenzimidazol-2-yl)ethyl]phenyl]-3-(3-methylsulfanylphenyl)urea is sourced from PubChem (CID 46382366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).