1-(1,3-dimethyl-2-oxo-6-pyrrolidin-1-ylbenzimidazol-5-yl)-3-(3-methylsulfanylphenyl)urea

C21H25N5O2S — CID 50792008

IUPAC1-(1,3-dimethyl-2-oxo-6-pyrrolidin-1-ylbenzimidazol-5-yl)-3-(3-methylsulfanylphenyl)urea
SMILESCSc1cccc(NC(=O)Nc2cc3c(cc2N2CCCC2)n(C)c(=O)n3C)c1
InChIInChI=1S/C21H25N5O2S/c1-24-18-12-16(23-20(27)22-14-7-6-8-15(11-14)29-3)17(26-9-4-5-10-26)13-19(18)25(2)21(24)28/h6-8,11-13H,4-5,9-10H2,1-3H3,(H2,22,23,27)
InChIKeyDYNYHXVMUUSQSK-UHFFFAOYSA-N
MW411.53 g/mol
LogP3.84
Rot. Bonds4

About 1-(1,3-dimethyl-2-oxo-6-pyrrolidin-1-ylbenzimidazol-5-yl)-3-(3-methylsulfanylphenyl)urea

1-(1,3-dimethyl-2-oxo-6-pyrrolidin-1-ylbenzimidazol-5-yl)-3-(3-methylsulfanylphenyl)urea (PubChem CID 50792008) has the molecular formula C21H25N5O2S and a molecular weight of 411.53 g/mol. Its IUPAC name is 1-(1,3-dimethyl-2-oxo-6-pyrrolidin-1-ylbenzimidazol-5-yl)-3-(3-methylsulfanylphenyl)urea.

Molecular Properties

Compound Name1-(1,3-dimethyl-2-oxo-6-pyrrolidin-1-ylbenzimidazol-5-yl)-3-(3-methylsulfanylphenyl)urea
PubChem CID50792008
Molecular FormulaC21H25N5O2S
Molecular Weight411.53 g/mol
Exact Mass411.17
IUPAC Name1-(1,3-dimethyl-2-oxo-6-pyrrolidin-1-ylbenzimidazol-5-yl)-3-(3-methylsulfanylphenyl)urea
SMILESCSc1cccc(NC(=O)Nc2cc3c(cc2N2CCCC2)n(C)c(=O)n3C)c1
InChIInChI=1S/C21H25N5O2S/c1-24-18-12-16(23-20(27)22-14-7-6-8-15(11-14)29-3)17(26-9-4-5-10-26)13-19(18)25(2)21(24)28/h6-8,11-13H,4-5,9-10H2,1-3H3,(H2,22,23,27)
InChIKeyDYNYHXVMUUSQSK-UHFFFAOYSA-N
XLogP3.84
TPSA71.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-(1,3-dimethyl-2-oxo-6-piperidin-1-ylbenzimidazol-5-yl)-3-(3,5-dimethylphenyl)urea
CID 28867828
1-(1,3-dimethyl-6-morpholin-4-yl-2-oxobenzimidazol-5-yl)-3-(2,6-dimethylphenyl)urea
CID 50792069
1-(1,3-diethyl-2-oxo-6-piperidin-1-ylbenzimidazol-5-yl)-3-(3-methylphenyl)urea
CID 50792175
1-(3-bromophenyl)-3-(1,3-diethyl-2-oxo-6-pyrrolidin-1-ylbenzimidazol-5-yl)urea
CID 50792267
N-(3-methylsulfanylphenyl)-2-(2-piperidin-1-ylanilino)acetamide
CID 9100145
N-(1,3-dimethyl-2-oxo-6-piperidin-1-ylbenzimidazol-5-yl)-4-fluorobenzamide
CID 24789878
N-(1,3-dimethyl-2-oxo-6-pyrrolidin-1-ylbenzimidazol-5-yl)-2-fluorobenzamide
CID 40642475
1-(3-methylsulfanylphenyl)-3-[3-(3-piperidin-1-ylpyrazin-2-yl)phenyl]urea
CID 71839924
1-[(2S)-butan-2-yl]-3-(1,3-dimethyl-2-oxo-6-pyrrolidin-1-ylbenzimidazol-5-yl)urea
CID 95050232
1-(2-methylphenyl)-3-(3-methylsulfanylphenyl)urea
CID 56610085
4-methylsulfanyl-N-(3-methylsulfanylphenyl)benzamide
CID 9403388
1-(1,3-dimethyl-2-oxo-6-piperidin-1-ylbenzimidazol-5-yl)-3-[(4-methylphenyl)methyl]urea
CID 22433853

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-dimethyl-2-oxo-6-pyrrolidin-1-ylbenzimidazol-5-yl)-3-(3-methylsulfanylphenyl)urea?
The IUPAC name of 1-(1,3-dimethyl-2-oxo-6-pyrrolidin-1-ylbenzimidazol-5-yl)-3-(3-methylsulfanylphenyl)urea (CID 50792008) is 1-(1,3-dimethyl-2-oxo-6-pyrrolidin-1-ylbenzimidazol-5-yl)-3-(3-methylsulfanylphenyl)urea.
What is the SMILES notation for 1-(1,3-dimethyl-2-oxo-6-pyrrolidin-1-ylbenzimidazol-5-yl)-3-(3-methylsulfanylphenyl)urea?
The canonical SMILES for 1-(1,3-dimethyl-2-oxo-6-pyrrolidin-1-ylbenzimidazol-5-yl)-3-(3-methylsulfanylphenyl)urea is CSc1cccc(NC(=O)Nc2cc3c(cc2N2CCCC2)n(C)c(=O)n3C)c1.
What is the InChIKey of 1-(1,3-dimethyl-2-oxo-6-pyrrolidin-1-ylbenzimidazol-5-yl)-3-(3-methylsulfanylphenyl)urea?
The InChIKey is DYNYHXVMUUSQSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O2S/c1-24-18-12-16(23-20(27)22-14-7-6-8-15(11-14)29-3)17(26-9-4-5-10-26)13-19(18)25(2)21(24)28/h6-8,11-13H,4-5,9-10H2,1-3H3,(H2,22,23,27).
What are the key properties of 1-(1,3-dimethyl-2-oxo-6-pyrrolidin-1-ylbenzimidazol-5-yl)-3-(3-methylsulfanylphenyl)urea?
1-(1,3-dimethyl-2-oxo-6-pyrrolidin-1-ylbenzimidazol-5-yl)-3-(3-methylsulfanylphenyl)urea has a molecular weight of 411.53 g/mol, XLogP of 3.84, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-dimethyl-2-oxo-6-pyrrolidin-1-ylbenzimidazol-5-yl)-3-(3-methylsulfanylphenyl)urea is sourced from PubChem (CID 50792008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).