1-(4-acetylphenyl)-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)thiourea

C16H14N4O2S — CID 2406863

IUPAC1-(4-acetylphenyl)-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)thiourea
SMILESCC(=O)c1ccc(NC(=S)Nc2ccc3[nH]c(=O)[nH]c3c2)cc1
InChIInChI=1S/C16H14N4O2S/c1-9(21)10-2-4-11(5-3-10)17-16(23)18-12-6-7-13-14(8-12)20-15(22)19-13/h2-8H,1H3,(H2,17,18,23)(H2,19,20,22)
InChIKeyGVLRDYOVQLKGOM-UHFFFAOYSA-N
MW326.38 g/mol
LogP2.87
Rot. Bonds3

About 1-(4-acetylphenyl)-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)thiourea

1-(4-acetylphenyl)-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)thiourea (PubChem CID 2406863) has the molecular formula C16H14N4O2S and a molecular weight of 326.38 g/mol. Its IUPAC name is 1-(4-acetylphenyl)-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)thiourea.

Molecular Properties

Compound Name1-(4-acetylphenyl)-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)thiourea
PubChem CID2406863
Molecular FormulaC16H14N4O2S
Molecular Weight326.38 g/mol
Exact Mass326.08
IUPAC Name1-(4-acetylphenyl)-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)thiourea
SMILESCC(=O)c1ccc(NC(=S)Nc2ccc3[nH]c(=O)[nH]c3c2)cc1
InChIInChI=1S/C16H14N4O2S/c1-9(21)10-2-4-11(5-3-10)17-16(23)18-12-6-7-13-14(8-12)20-15(22)19-13/h2-8H,1H3,(H2,17,18,23)(H2,19,20,22)
InChIKeyGVLRDYOVQLKGOM-UHFFFAOYSA-N
XLogP2.87
TPSA89.78 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.38
LogP ≤ 52.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-oxo-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-1,3-dihydrobenzimidazole-5-carboxamide
CID 59347105
N-(4-acetylphenyl)-2,3-dioxo-1,4-dihydroquinoxaline-6-carboxamide
CID 23474514
2,4-dimethyl-N-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)carbamothioyl]benzamide
CID 936375
1-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-3-(2-propan-2-ylphenyl)thiourea
CID 2372148
methyl 2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]acetate
CID 115142201
N-(2,3-dioxo-1,4-dihydroquinoxalin-6-yl)acetamide
CID 60700393
2-methoxy-N-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)carbamothioyl]benzamide
CID 713343
1-amino-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)urea
CID 115192410
N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)pyridine-4-carboxamide
CID 26663415
6-oxo-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-1H-pyridine-3-carboxamide
CID 26017164
1-(4-acetylphenyl)-3-[3-(hydroxymethyl)phenyl]thiourea
CID 34555128
1-[(1S,2S)-2-methylcyclohexyl]-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)thiourea
CID 8615405

Frequently Asked Questions

What is the IUPAC name of 1-(4-acetylphenyl)-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)thiourea?
The IUPAC name of 1-(4-acetylphenyl)-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)thiourea (CID 2406863) is 1-(4-acetylphenyl)-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)thiourea.
What is the SMILES notation for 1-(4-acetylphenyl)-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)thiourea?
The canonical SMILES for 1-(4-acetylphenyl)-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)thiourea is CC(=O)c1ccc(NC(=S)Nc2ccc3[nH]c(=O)[nH]c3c2)cc1.
What is the InChIKey of 1-(4-acetylphenyl)-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)thiourea?
The InChIKey is GVLRDYOVQLKGOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O2S/c1-9(21)10-2-4-11(5-3-10)17-16(23)18-12-6-7-13-14(8-12)20-15(22)19-13/h2-8H,1H3,(H2,17,18,23)(H2,19,20,22).
What are the key properties of 1-(4-acetylphenyl)-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)thiourea?
1-(4-acetylphenyl)-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)thiourea has a molecular weight of 326.38 g/mol, XLogP of 2.87, 3 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-acetylphenyl)-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)thiourea is sourced from PubChem (CID 2406863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).