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

C15H14N4OS — CID 2328600

IUPAC1-benzyl-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)thiourea
SMILESO=c1[nH]c2ccc(NC(=S)NCc3ccccc3)cc2[nH]1
InChIInChI=1S/C15H14N4OS/c20-14-18-12-7-6-11(8-13(12)19-14)17-15(21)16-9-10-4-2-1-3-5-10/h1-8H,9H2,(H2,16,17,21)(H2,18,19,20)
InChIKeyFYWAUYOJEICEFP-UHFFFAOYSA-N
MW298.37 g/mol
LogP2.34
Rot. Bonds3

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

1-benzyl-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)thiourea (PubChem CID 2328600) has the molecular formula C15H14N4OS and a molecular weight of 298.37 g/mol. Its IUPAC name is 1-benzyl-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)thiourea.

Molecular Properties

Compound Name1-benzyl-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)thiourea
PubChem CID2328600
Molecular FormulaC15H14N4OS
Molecular Weight298.37 g/mol
Exact Mass298.09
IUPAC Name1-benzyl-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)thiourea
SMILESO=c1[nH]c2ccc(NC(=S)NCc3ccccc3)cc2[nH]1
InChIInChI=1S/C15H14N4OS/c20-14-18-12-7-6-11(8-13(12)19-14)17-15(21)16-9-10-4-2-1-3-5-10/h1-8H,9H2,(H2,16,17,21)(H2,18,19,20)
InChIKeyFYWAUYOJEICEFP-UHFFFAOYSA-N
XLogP2.34
TPSA72.71 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.37
LogP ≤ 52.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,3-Dihydro-1-(1,2,3,6-tetrahydro-1-(phenylmethyl)-4-pyridinyl)-2H-benzimidazol-2-one
CID 96482
2H-Benzimidazol-2-one, 1,3-dihydro-1-(phenylmethyl)-4-(1-piperazinyl)-
CID 11587610
1-Butyl-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)thiourea
CID 2325961
1-(4-Methylphenyl)-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)thiourea
CID 3629808
5-{[(4-fluorophenyl)methyl]amino}-2,3-dihydro-1H-1,3-benzodiazol-2-one
CID 590528
1-benzyl-1H-benzimidazole-2-thiol
CID 764299
1-(3,4-dimethylphenyl)-3-(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)thiourea
CID 2369866
1-(2-Methoxyethyl)-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)thiourea
CID 2393080
5-{[(2-fluorophenyl)methyl]amino}-2,3-dihydro-1H-1,3-benzodiazol-2-one
CID 3162122
N-(2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)-N'-phenylthiourea
CID 973009
3-(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)-1-{2-[3-(prop-1-en-2-yl)phenyl]propan-2-yl}urea
CID 2349729
6-anilino-3-(cyclohexylmethyl)-1H-benzimidazol-2-one
CID 9840120

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)thiourea?
The IUPAC name of 1-benzyl-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)thiourea (CID 2328600) is 1-benzyl-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)thiourea.
What is the SMILES notation for 1-benzyl-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)thiourea?
The canonical SMILES for 1-benzyl-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)thiourea is O=c1[nH]c2ccc(NC(=S)NCc3ccccc3)cc2[nH]1.
What is the InChIKey of 1-benzyl-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)thiourea?
The InChIKey is FYWAUYOJEICEFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4OS/c20-14-18-12-7-6-11(8-13(12)19-14)17-15(21)16-9-10-4-2-1-3-5-10/h1-8H,9H2,(H2,16,17,21)(H2,18,19,20).
What are the key properties of 1-benzyl-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)thiourea?
1-benzyl-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)thiourea has a molecular weight of 298.37 g/mol, XLogP of 2.34, 3 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)thiourea is sourced from PubChem (CID 2328600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).