1-amino-3-(3H-benzimidazol-5-yl)urea

C8H9N5O — CID 115192411

IUPAC1-amino-3-(3H-benzimidazol-5-yl)urea
SMILESNNC(=O)Nc1ccc2nc[nH]c2c1
InChIInChI=1S/C8H9N5O/c9-13-8(14)12-5-1-2-6-7(3-5)11-4-10-6/h1-4H,9H2,(H,10,11)(H2,12,13,14)
InChIKeyTUQKGDDVZWLOTM-UHFFFAOYSA-N
MW191.19 g/mol
LogP0.56
Rot. Bonds1

About 1-amino-3-(3H-benzimidazol-5-yl)urea

1-amino-3-(3H-benzimidazol-5-yl)urea (PubChem CID 115192411) has the molecular formula C8H9N5O and a molecular weight of 191.19 g/mol. Its IUPAC name is 1-amino-3-(3H-benzimidazol-5-yl)urea.

Molecular Properties

Compound Name1-amino-3-(3H-benzimidazol-5-yl)urea
PubChem CID115192411
Molecular FormulaC8H9N5O
Molecular Weight191.19 g/mol
Exact Mass191.08
IUPAC Name1-amino-3-(3H-benzimidazol-5-yl)urea
SMILESNNC(=O)Nc1ccc2nc[nH]c2c1
InChIInChI=1S/C8H9N5O/c9-13-8(14)12-5-1-2-6-7(3-5)11-4-10-6/h1-4H,9H2,(H,10,11)(H2,12,13,14)
InChIKeyTUQKGDDVZWLOTM-UHFFFAOYSA-N
XLogP0.56
TPSA95.83 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.19
LogP ≤ 50.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(3H-benzimidazol-5-yl)-3-(4-hydroxyphenyl)urea
CID 108885789
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-(3-chloro-4-fluorophenyl)urea
CID 108885972
1-(3H-benzimidazol-5-yl)-3-(1H-indazol-6-yl)urea
CID 108885965
1-(3H-benzimidazol-5-yl)-3-(2,6-dimethylphenyl)urea
CID 108886016
1-(3H-benzimidazol-5-yl)-3-(2,2-dimethylpropyl)urea
CID 110748284
N-(3H-benzimidazol-5-yl)prop-2-enamide
CID 4318258
1-(3H-benzimidazol-5-yl)-3-(cyclopentylidenemethyl)urea
CID 108913655
1-(3H-benzimidazol-5-yl)-3-(2,4,4-trimethylpentan-2-yl)urea
CID 108885927
1-(3H-benzimidazol-5-yl)-3-(3-methoxyphenyl)urea
CID 108869161

Frequently Asked Questions

What is the IUPAC name of 1-amino-3-(3H-benzimidazol-5-yl)urea?
The IUPAC name of 1-amino-3-(3H-benzimidazol-5-yl)urea (CID 115192411) is 1-amino-3-(3H-benzimidazol-5-yl)urea.
What is the SMILES notation for 1-amino-3-(3H-benzimidazol-5-yl)urea?
The canonical SMILES for 1-amino-3-(3H-benzimidazol-5-yl)urea is NNC(=O)Nc1ccc2nc[nH]c2c1.
What is the InChIKey of 1-amino-3-(3H-benzimidazol-5-yl)urea?
The InChIKey is TUQKGDDVZWLOTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N5O/c9-13-8(14)12-5-1-2-6-7(3-5)11-4-10-6/h1-4H,9H2,(H,10,11)(H2,12,13,14).
What are the key properties of 1-amino-3-(3H-benzimidazol-5-yl)urea?
1-amino-3-(3H-benzimidazol-5-yl)urea has a molecular weight of 191.19 g/mol, XLogP of 0.56, 1 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-(3H-benzimidazol-5-yl)urea is sourced from PubChem (CID 115192411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).