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

C16H16N4OS — CID 2369866

IUPAC1-(3,4-dimethylphenyl)-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)thiourea
SMILESCc1ccc(NC(=S)Nc2ccc3[nH]c(=O)[nH]c3c2)cc1C
InChIInChI=1S/C16H16N4OS/c1-9-3-4-11(7-10(9)2)17-16(22)18-12-5-6-13-14(8-12)20-15(21)19-13/h3-8H,1-2H3,(H2,17,18,22)(H2,19,20,21)
InChIKeyWUCZPGWFIZXWHC-UHFFFAOYSA-N
MW312.40 g/mol
LogP3.28
Rot. Bonds2

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

1-(3,4-dimethylphenyl)-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)thiourea (PubChem CID 2369866) has the molecular formula C16H16N4OS and a molecular weight of 312.40 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)thiourea.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)thiourea
PubChem CID2369866
Molecular FormulaC16H16N4OS
Molecular Weight312.40 g/mol
Exact Mass312.10
IUPAC Name1-(3,4-dimethylphenyl)-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)thiourea
SMILESCc1ccc(NC(=S)Nc2ccc3[nH]c(=O)[nH]c3c2)cc1C
InChIInChI=1S/C16H16N4OS/c1-9-3-4-11(7-10(9)2)17-16(22)18-12-5-6-13-14(8-12)20-15(21)19-13/h3-8H,1-2H3,(H2,17,18,22)(H2,19,20,21)
InChIKeyWUCZPGWFIZXWHC-UHFFFAOYSA-N
XLogP3.28
TPSA72.71 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.40
LogP ≤ 53.28
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-(3,4-dimethylphenyl)-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)thiourea?
The IUPAC name of 1-(3,4-dimethylphenyl)-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)thiourea (CID 2369866) is 1-(3,4-dimethylphenyl)-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)thiourea.
What is the SMILES notation for 1-(3,4-dimethylphenyl)-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)thiourea?
The canonical SMILES for 1-(3,4-dimethylphenyl)-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)thiourea is Cc1ccc(NC(=S)Nc2ccc3[nH]c(=O)[nH]c3c2)cc1C.
What is the InChIKey of 1-(3,4-dimethylphenyl)-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)thiourea?
The InChIKey is WUCZPGWFIZXWHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4OS/c1-9-3-4-11(7-10(9)2)17-16(22)18-12-5-6-13-14(8-12)20-15(21)19-13/h3-8H,1-2H3,(H2,17,18,22)(H2,19,20,21).
What are the key properties of 1-(3,4-dimethylphenyl)-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)thiourea?
1-(3,4-dimethylphenyl)-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)thiourea has a molecular weight of 312.40 g/mol, XLogP of 3.28, 2 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylphenyl)-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)thiourea is sourced from PubChem (CID 2369866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).