1-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-3-(2-methylsulfonylethyl)urea

C15H22N4O3S — CID 124505879

IUPAC1-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-3-(2-methylsulfonylethyl)urea
SMILESCC(C)[C@H](NC(=O)NCCS(C)(=O)=O)c1nc2ccccc2[nH]1
InChIInChI=1S/C15H22N4O3S/c1-10(2)13(19-15(20)16-8-9-23(3,21)22)14-17-11-6-4-5-7-12(11)18-14/h4-7,10,13H,8-9H2,1-3H3,(H,17,18)(H2,16,19,20)/t13-/m0/s1
InChIKeyDHFREGWNFAFKDX-ZDUSSCGKSA-N
MW338.43 g/mol
LogP1.60
Rot. Bonds6

About 1-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-3-(2-methylsulfonylethyl)urea

1-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-3-(2-methylsulfonylethyl)urea (PubChem CID 124505879) has the molecular formula C15H22N4O3S and a molecular weight of 338.43 g/mol. Its IUPAC name is 1-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-3-(2-methylsulfonylethyl)urea.

Molecular Properties

Compound Name1-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-3-(2-methylsulfonylethyl)urea
PubChem CID124505879
Molecular FormulaC15H22N4O3S
Molecular Weight338.43 g/mol
Exact Mass338.14
IUPAC Name1-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-3-(2-methylsulfonylethyl)urea
SMILESCC(C)[C@H](NC(=O)NCCS(C)(=O)=O)c1nc2ccccc2[nH]1
InChIInChI=1S/C15H22N4O3S/c1-10(2)13(19-15(20)16-8-9-23(3,21)22)14-17-11-6-4-5-7-12(11)18-14/h4-7,10,13H,8-9H2,1-3H3,(H,17,18)(H2,16,19,20)/t13-/m0/s1
InChIKeyDHFREGWNFAFKDX-ZDUSSCGKSA-N
XLogP1.60
TPSA103.95 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.43
LogP ≤ 51.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]-3-(2-methylsulfonylethyl)urea
CID 122133776
N-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]-2-methylbutanamide
CID 47141201
2-amino-N-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]acetamide
CID 119854033
N-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]butanamide
CID 47100277
N-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-3-(thiophen-2-ylsulfonylamino)propanamide
CID 40720173
3-amino-N-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]propanamide;dihydrochloride
CID 119854046
N-[3-[[1-(1H-benzimidazol-2-yl)-2-methylpropyl]amino]-3-oxopropyl]thiophene-2-carboxamide
CID 51184324
1-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]-3-[[3-(trifluoromethyl)phenyl]methyl]urea
CID 78888129
3-amino-N-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]-2-methylbutanamide
CID 120503082
N-[3-[[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]amino]-3-oxopropyl]-4-tert-butylbenzamide
CID 7998445
N-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]-2-(4-methylphenyl)acetamide
CID 51205905
N-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]-4-cyanobenzamide
CID 51158118

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-3-(2-methylsulfonylethyl)urea?
The IUPAC name of 1-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-3-(2-methylsulfonylethyl)urea (CID 124505879) is 1-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-3-(2-methylsulfonylethyl)urea.
What is the SMILES notation for 1-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-3-(2-methylsulfonylethyl)urea?
The canonical SMILES for 1-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-3-(2-methylsulfonylethyl)urea is CC(C)[C@H](NC(=O)NCCS(C)(=O)=O)c1nc2ccccc2[nH]1.
What is the InChIKey of 1-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-3-(2-methylsulfonylethyl)urea?
The InChIKey is DHFREGWNFAFKDX-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H22N4O3S/c1-10(2)13(19-15(20)16-8-9-23(3,21)22)14-17-11-6-4-5-7-12(11)18-14/h4-7,10,13H,8-9H2,1-3H3,(H,17,18)(H2,16,19,20)/t13-/m0/s1.
What are the key properties of 1-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-3-(2-methylsulfonylethyl)urea?
1-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-3-(2-methylsulfonylethyl)urea has a molecular weight of 338.43 g/mol, XLogP of 1.60, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-3-(2-methylsulfonylethyl)urea is sourced from PubChem (CID 124505879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).