1-(3H-benzimidazol-5-yl)-3-(4-iodophenyl)urea

C14H11IN4O — CID 108886002

IUPAC1-(3H-benzimidazol-5-yl)-3-(4-iodophenyl)urea
SMILESO=C(Nc1ccc(I)cc1)Nc1ccc2nc[nH]c2c1
InChIInChI=1S/C14H11IN4O/c15-9-1-3-10(4-2-9)18-14(20)19-11-5-6-12-13(7-11)17-8-16-12/h1-8H,(H,16,17)(H2,18,19,20)
InChIKeyIGCVDOBTFIOOGC-UHFFFAOYSA-N
MW378.17 g/mol
LogP3.81
Rot. Bonds2

About 1-(3H-benzimidazol-5-yl)-3-(4-iodophenyl)urea

1-(3H-benzimidazol-5-yl)-3-(4-iodophenyl)urea (PubChem CID 108886002) has the molecular formula C14H11IN4O and a molecular weight of 378.17 g/mol. Its IUPAC name is 1-(3H-benzimidazol-5-yl)-3-(4-iodophenyl)urea.

Molecular Properties

Compound Name1-(3H-benzimidazol-5-yl)-3-(4-iodophenyl)urea
PubChem CID108886002
Molecular FormulaC14H11IN4O
Molecular Weight378.17 g/mol
Exact Mass378.00
IUPAC Name1-(3H-benzimidazol-5-yl)-3-(4-iodophenyl)urea
SMILESO=C(Nc1ccc(I)cc1)Nc1ccc2nc[nH]c2c1
InChIInChI=1S/C14H11IN4O/c15-9-1-3-10(4-2-9)18-14(20)19-11-5-6-12-13(7-11)17-8-16-12/h1-8H,(H,16,17)(H2,18,19,20)
InChIKeyIGCVDOBTFIOOGC-UHFFFAOYSA-N
XLogP3.81
TPSA69.81 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.17
LogP ≤ 53.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-(3H-benzimidazol-5-yl)-3-(4-hydroxyphenyl)urea
CID 108885789
1-amino-3-(3H-benzimidazol-5-yl)urea
CID 115192411
N-(3H-benzimidazol-5-yl)carbamoyl chloride
CID 115194411
3H-benzimidazol-5-ylcarbamothioic S-acid
CID 115169734
1-(3H-benzimidazol-5-yl)-3-(1H-indazol-6-yl)urea
CID 108885965
1-(3H-benzimidazol-5-yl)-3-(3-chloro-4-fluorophenyl)urea
CID 108885972
1-(3H-benzimidazol-5-yl)-3-(2,6-dimethylphenyl)urea
CID 108886016
1-(3H-benzimidazol-5-yl)-3-(3-methoxyphenyl)urea
CID 108869161
1-(3H-benzimidazol-5-yl)-3-(2,4-difluorophenyl)urea
CID 108886039
methyl 3-(3H-benzimidazol-5-ylcarbamoylamino)benzoate
CID 108886048
1-(3H-benzimidazol-5-yl)-3-(5-methyl-2-pyridinyl)urea
CID 108886074
1-(3H-benzimidazol-5-yl)-3-(2,2-dimethylpropyl)urea
CID 110748284

Frequently Asked Questions

What is the IUPAC name of 1-(3H-benzimidazol-5-yl)-3-(4-iodophenyl)urea?
The IUPAC name of 1-(3H-benzimidazol-5-yl)-3-(4-iodophenyl)urea (CID 108886002) is 1-(3H-benzimidazol-5-yl)-3-(4-iodophenyl)urea.
What is the SMILES notation for 1-(3H-benzimidazol-5-yl)-3-(4-iodophenyl)urea?
The canonical SMILES for 1-(3H-benzimidazol-5-yl)-3-(4-iodophenyl)urea is O=C(Nc1ccc(I)cc1)Nc1ccc2nc[nH]c2c1.
What is the InChIKey of 1-(3H-benzimidazol-5-yl)-3-(4-iodophenyl)urea?
The InChIKey is IGCVDOBTFIOOGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11IN4O/c15-9-1-3-10(4-2-9)18-14(20)19-11-5-6-12-13(7-11)17-8-16-12/h1-8H,(H,16,17)(H2,18,19,20).
What are the key properties of 1-(3H-benzimidazol-5-yl)-3-(4-iodophenyl)urea?
1-(3H-benzimidazol-5-yl)-3-(4-iodophenyl)urea has a molecular weight of 378.17 g/mol, XLogP of 3.81, 2 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-(4-iodophenyl)urea is sourced from PubChem (CID 108886002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).