1-(3H-benzimidazol-5-yl)-3-[(2-bromophenyl)methyl]urea

C15H13BrN4O — CID 108886053

IUPAC1-(3H-benzimidazol-5-yl)-3-[(2-bromophenyl)methyl]urea
SMILESO=C(NCc1ccccc1Br)Nc1ccc2nc[nH]c2c1
InChIInChI=1S/C15H13BrN4O/c16-12-4-2-1-3-10(12)8-17-15(21)20-11-5-6-13-14(7-11)19-9-18-13/h1-7,9H,8H2,(H,18,19)(H2,17,20,21)
InChIKeyFRAPIBIMMLZODE-UHFFFAOYSA-N
MW345.20 g/mol
LogP3.65
Rot. Bonds3

About 1-(3H-benzimidazol-5-yl)-3-[(2-bromophenyl)methyl]urea

1-(3H-benzimidazol-5-yl)-3-[(2-bromophenyl)methyl]urea (PubChem CID 108886053) has the molecular formula C15H13BrN4O and a molecular weight of 345.20 g/mol. Its IUPAC name is 1-(3H-benzimidazol-5-yl)-3-[(2-bromophenyl)methyl]urea.

Molecular Properties

Compound Name1-(3H-benzimidazol-5-yl)-3-[(2-bromophenyl)methyl]urea
PubChem CID108886053
Molecular FormulaC15H13BrN4O
Molecular Weight345.20 g/mol
Exact Mass344.03
IUPAC Name1-(3H-benzimidazol-5-yl)-3-[(2-bromophenyl)methyl]urea
SMILESO=C(NCc1ccccc1Br)Nc1ccc2nc[nH]c2c1
InChIInChI=1S/C15H13BrN4O/c16-12-4-2-1-3-10(12)8-17-15(21)20-11-5-6-13-14(7-11)19-9-18-13/h1-7,9H,8H2,(H,18,19)(H2,17,20,21)
InChIKeyFRAPIBIMMLZODE-UHFFFAOYSA-N
XLogP3.65
TPSA69.81 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.20
LogP ≤ 53.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3H-benzimidazol-5-yl)-3-(2,2-dimethylpropyl)urea
CID 110748284
1-amino-3-(3H-benzimidazol-5-yl)urea
CID 115192411
1-(3H-benzimidazol-5-yl)-3-[(3,4-dimethoxyphenyl)methyl]urea
CID 25056225
1-(3H-benzimidazol-5-yl)-3-(4-hydroxyphenyl)urea
CID 108885789
1-(1,3-benzodioxol-5-yl)-3-[(2-bromophenyl)methyl]urea
CID 1245708
1-(3H-benzimidazol-5-yl)-3-(4-iodophenyl)urea
CID 108886002
N-(3H-benzimidazol-5-yl)carbamoyl chloride
CID 115194411
3H-benzimidazol-5-ylcarbamothioic S-acid
CID 115169734
1-(3H-benzimidazol-5-yl)-3-(2,6-dimethylphenyl)urea
CID 108886016
methyl 4-[(2-bromophenyl)methylcarbamoylamino]benzoate
CID 108897938
N-[[2-(aminomethyl)phenyl]methyl]-3H-benzimidazole-5-carboxamide
CID 62949714
1-(3H-benzimidazol-5-yl)-3-(3-methoxyphenyl)urea
CID 108869161

Frequently Asked Questions

What is the IUPAC name of 1-(3H-benzimidazol-5-yl)-3-[(2-bromophenyl)methyl]urea?
The IUPAC name of 1-(3H-benzimidazol-5-yl)-3-[(2-bromophenyl)methyl]urea (CID 108886053) is 1-(3H-benzimidazol-5-yl)-3-[(2-bromophenyl)methyl]urea.
What is the SMILES notation for 1-(3H-benzimidazol-5-yl)-3-[(2-bromophenyl)methyl]urea?
The canonical SMILES for 1-(3H-benzimidazol-5-yl)-3-[(2-bromophenyl)methyl]urea is O=C(NCc1ccccc1Br)Nc1ccc2nc[nH]c2c1.
What is the InChIKey of 1-(3H-benzimidazol-5-yl)-3-[(2-bromophenyl)methyl]urea?
The InChIKey is FRAPIBIMMLZODE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrN4O/c16-12-4-2-1-3-10(12)8-17-15(21)20-11-5-6-13-14(7-11)19-9-18-13/h1-7,9H,8H2,(H,18,19)(H2,17,20,21).
What are the key properties of 1-(3H-benzimidazol-5-yl)-3-[(2-bromophenyl)methyl]urea?
1-(3H-benzimidazol-5-yl)-3-[(2-bromophenyl)methyl]urea has a molecular weight of 345.20 g/mol, XLogP of 3.65, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3H-benzimidazol-5-yl)-3-[(2-bromophenyl)methyl]urea is sourced from PubChem (CID 108886053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).