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

C15H14N4OS — CID 3629808

IUPAC1-(4-methylphenyl)-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)thiourea
SMILESCc1ccc(NC(=S)Nc2ccc3[nH]c(=O)[nH]c3c2)cc1
InChIInChI=1S/C15H14N4OS/c1-9-2-4-10(5-3-9)16-15(21)17-11-6-7-12-13(8-11)19-14(20)18-12/h2-8H,1H3,(H2,16,17,21)(H2,18,19,20)
InChIKeyQABYXTFYJGTTIG-UHFFFAOYSA-N
MW298.37 g/mol
LogP2.97
Rot. Bonds2

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

1-(4-methylphenyl)-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)thiourea (PubChem CID 3629808) has the molecular formula C15H14N4OS and a molecular weight of 298.37 g/mol. Its IUPAC name is 1-(4-methylphenyl)-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)thiourea.

Molecular Properties

Compound Name1-(4-methylphenyl)-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)thiourea
PubChem CID3629808
Molecular FormulaC15H14N4OS
Molecular Weight298.37 g/mol
Exact Mass298.09
IUPAC Name1-(4-methylphenyl)-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)thiourea
SMILESCc1ccc(NC(=S)Nc2ccc3[nH]c(=O)[nH]c3c2)cc1
InChIInChI=1S/C15H14N4OS/c1-9-2-4-10(5-3-9)16-15(21)17-11-6-7-12-13(8-11)19-14(20)18-12/h2-8H,1H3,(H2,16,17,21)(H2,18,19,20)
InChIKeyQABYXTFYJGTTIG-UHFFFAOYSA-N
XLogP2.97
TPSA72.71 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.37
LogP ≤ 52.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)thiourea?
The IUPAC name of 1-(4-methylphenyl)-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)thiourea (CID 3629808) is 1-(4-methylphenyl)-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)thiourea.
What is the SMILES notation for 1-(4-methylphenyl)-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)thiourea?
The canonical SMILES for 1-(4-methylphenyl)-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)thiourea is Cc1ccc(NC(=S)Nc2ccc3[nH]c(=O)[nH]c3c2)cc1.
What is the InChIKey of 1-(4-methylphenyl)-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)thiourea?
The InChIKey is QABYXTFYJGTTIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4OS/c1-9-2-4-10(5-3-9)16-15(21)17-11-6-7-12-13(8-11)19-14(20)18-12/h2-8H,1H3,(H2,16,17,21)(H2,18,19,20).
What are the key properties of 1-(4-methylphenyl)-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)thiourea?
1-(4-methylphenyl)-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)thiourea has a molecular weight of 298.37 g/mol, XLogP of 2.97, 2 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)thiourea is sourced from PubChem (CID 3629808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).