1-(1H-benzimidazol-2-yl)-3-[2-(cyanomethyl)phenyl]urea

C16H13N5O — CID 171803128

IUPAC1-(1H-benzimidazol-2-yl)-3-[2-(cyanomethyl)phenyl]urea
SMILESN#CCc1ccccc1NC(=O)Nc1nc2ccccc2[nH]1
InChIInChI=1S/C16H13N5O/c17-10-9-11-5-1-2-6-12(11)20-16(22)21-15-18-13-7-3-4-8-14(13)19-15/h1-8H,9H2,(H3,18,19,20,21,22)
InChIKeyYYRLDLGTFOQUSW-UHFFFAOYSA-N
MW291.31 g/mol
LogP3.27
Rot. Bonds3

About 1-(1H-benzimidazol-2-yl)-3-[2-(cyanomethyl)phenyl]urea

1-(1H-benzimidazol-2-yl)-3-[2-(cyanomethyl)phenyl]urea (PubChem CID 171803128) has the molecular formula C16H13N5O and a molecular weight of 291.31 g/mol. Its IUPAC name is 1-(1H-benzimidazol-2-yl)-3-[2-(cyanomethyl)phenyl]urea.

Molecular Properties

Compound Name1-(1H-benzimidazol-2-yl)-3-[2-(cyanomethyl)phenyl]urea
PubChem CID171803128
Molecular FormulaC16H13N5O
Molecular Weight291.31 g/mol
Exact Mass291.11
IUPAC Name1-(1H-benzimidazol-2-yl)-3-[2-(cyanomethyl)phenyl]urea
SMILESN#CCc1ccccc1NC(=O)Nc1nc2ccccc2[nH]1
InChIInChI=1S/C16H13N5O/c17-10-9-11-5-1-2-6-12(11)20-16(22)21-15-18-13-7-3-4-8-14(13)19-15/h1-8H,9H2,(H3,18,19,20,21,22)
InChIKeyYYRLDLGTFOQUSW-UHFFFAOYSA-N
XLogP3.27
TPSA93.60 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 53.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1H-benzimidazol-2-yl)-3-(3,5-dichlorophenyl)urea
CID 107653951
1H-benzimidazol-2-ylcarbamic acid;1-(1H-benzimidazol-2-yl)-3-methylurea
CID 69462051
N-(1H-benzimidazol-2-yl)-1H-benzimidazole-2-carboxamide
CID 12620222
1-(1H-benzimidazol-2-yl)-3-[3,5-bis(trifluoromethyl)phenyl]urea
CID 166873254
2-(1H-benzimidazol-2-yl)acetonitrile
CID 53446454
N-(1H-benzimidazol-2-yl)-2-methylpentanamide
CID 60629405
1-(1H-benzimidazol-2-yl)-3-cyclohexylurea
CID 4159955
N-(1H-benzimidazol-2-yl)-2-(2,4-dichlorophenyl)acetamide
CID 2678955
2-[2-[[5-(1H-benzimidazol-2-ylcarbamoyl)-1H-imidazole-4-carbonyl]amino]phenyl]ethylcarbamic acid
CID 68600786
2-acetamido-N-(1H-benzimidazol-2-yl)acetamide
CID 60652558
(2S)-2-amino-N-(1H-benzimidazol-2-yl)-3-methylpentanamide
CID 63565252
(2S,3S)-2-amino-N-(1H-benzimidazol-2-yl)-3-methylpentanamide
CID 63565253

Frequently Asked Questions

What is the IUPAC name of 1-(1H-benzimidazol-2-yl)-3-[2-(cyanomethyl)phenyl]urea?
The IUPAC name of 1-(1H-benzimidazol-2-yl)-3-[2-(cyanomethyl)phenyl]urea (CID 171803128) is 1-(1H-benzimidazol-2-yl)-3-[2-(cyanomethyl)phenyl]urea.
What is the SMILES notation for 1-(1H-benzimidazol-2-yl)-3-[2-(cyanomethyl)phenyl]urea?
The canonical SMILES for 1-(1H-benzimidazol-2-yl)-3-[2-(cyanomethyl)phenyl]urea is N#CCc1ccccc1NC(=O)Nc1nc2ccccc2[nH]1.
What is the InChIKey of 1-(1H-benzimidazol-2-yl)-3-[2-(cyanomethyl)phenyl]urea?
The InChIKey is YYRLDLGTFOQUSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N5O/c17-10-9-11-5-1-2-6-12(11)20-16(22)21-15-18-13-7-3-4-8-14(13)19-15/h1-8H,9H2,(H3,18,19,20,21,22).
What are the key properties of 1-(1H-benzimidazol-2-yl)-3-[2-(cyanomethyl)phenyl]urea?
1-(1H-benzimidazol-2-yl)-3-[2-(cyanomethyl)phenyl]urea has a molecular weight of 291.31 g/mol, XLogP of 3.27, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-benzimidazol-2-yl)-3-[2-(cyanomethyl)phenyl]urea is sourced from PubChem (CID 171803128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).