2-methyl-N-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)carbamothioyl]benzamide

C16H14N4O2S — CID 5062721

IUPAC2-methyl-N-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)carbamothioyl]benzamide
SMILESCc1ccccc1C(=O)NC(=S)Nc1ccc2[nH]c(=O)[nH]c2c1
InChIInChI=1S/C16H14N4O2S/c1-9-4-2-3-5-11(9)14(21)20-16(23)17-10-6-7-12-13(8-10)19-15(22)18-12/h2-8H,1H3,(H2,18,19,22)(H2,17,20,21,23)
InChIKeyHSMRJIQHLCWIEH-UHFFFAOYSA-N
MW326.38 g/mol
LogP2.29
Rot. Bonds2

About 2-methyl-N-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)carbamothioyl]benzamide

2-methyl-N-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)carbamothioyl]benzamide (PubChem CID 5062721) has the molecular formula C16H14N4O2S and a molecular weight of 326.38 g/mol. Its IUPAC name is 2-methyl-N-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)carbamothioyl]benzamide.

Molecular Properties

Compound Name2-methyl-N-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)carbamothioyl]benzamide
PubChem CID5062721
Molecular FormulaC16H14N4O2S
Molecular Weight326.38 g/mol
Exact Mass326.08
IUPAC Name2-methyl-N-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)carbamothioyl]benzamide
SMILESCc1ccccc1C(=O)NC(=S)Nc1ccc2[nH]c(=O)[nH]c2c1
InChIInChI=1S/C16H14N4O2S/c1-9-4-2-3-5-11(9)14(21)20-16(23)17-10-6-7-12-13(8-10)19-15(22)18-12/h2-8H,1H3,(H2,18,19,22)(H2,17,20,21,23)
InChIKeyHSMRJIQHLCWIEH-UHFFFAOYSA-N
XLogP2.29
TPSA89.78 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.38
LogP ≤ 52.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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 2-methyl-N-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)carbamothioyl]benzamide?
The IUPAC name of 2-methyl-N-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)carbamothioyl]benzamide (CID 5062721) is 2-methyl-N-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)carbamothioyl]benzamide.
What is the SMILES notation for 2-methyl-N-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)carbamothioyl]benzamide?
The canonical SMILES for 2-methyl-N-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)carbamothioyl]benzamide is Cc1ccccc1C(=O)NC(=S)Nc1ccc2[nH]c(=O)[nH]c2c1.
What is the InChIKey of 2-methyl-N-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)carbamothioyl]benzamide?
The InChIKey is HSMRJIQHLCWIEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O2S/c1-9-4-2-3-5-11(9)14(21)20-16(23)17-10-6-7-12-13(8-10)19-15(22)18-12/h2-8H,1H3,(H2,18,19,22)(H2,17,20,21,23).
What are the key properties of 2-methyl-N-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)carbamothioyl]benzamide?
2-methyl-N-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)carbamothioyl]benzamide has a molecular weight of 326.38 g/mol, XLogP of 2.29, 2 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)carbamothioyl]benzamide is sourced from PubChem (CID 5062721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).