N-[(2,4,6-trimethylphenyl)carbamothioyl]benzamide

C17H18N2OS — CID 728738

IUPACN-[(2,4,6-trimethylphenyl)carbamothioyl]benzamide
SMILESCc1cc(C)c(NC(=S)NC(=O)c2ccccc2)c(C)c1
InChIInChI=1S/C17H18N2OS/c1-11-9-12(2)15(13(3)10-11)18-17(21)19-16(20)14-7-5-4-6-8-14/h4-10H,1-3H3,(H2,18,19,20,21)
InChIKeyYHXYWEFRWVSTRI-UHFFFAOYSA-N
MW298.41 g/mol
LogP3.74
Rot. Bonds2

About N-[(2,4,6-trimethylphenyl)carbamothioyl]benzamide

N-[(2,4,6-trimethylphenyl)carbamothioyl]benzamide (PubChem CID 728738) has the molecular formula C17H18N2OS and a molecular weight of 298.41 g/mol. Its IUPAC name is N-[(2,4,6-trimethylphenyl)carbamothioyl]benzamide.

Molecular Properties

Compound NameN-[(2,4,6-trimethylphenyl)carbamothioyl]benzamide
PubChem CID728738
Molecular FormulaC17H18N2OS
Molecular Weight298.41 g/mol
Exact Mass298.11
IUPAC NameN-[(2,4,6-trimethylphenyl)carbamothioyl]benzamide
SMILESCc1cc(C)c(NC(=S)NC(=O)c2ccccc2)c(C)c1
InChIInChI=1S/C17H18N2OS/c1-11-9-12(2)15(13(3)10-11)18-17(21)19-16(20)14-7-5-4-6-8-14/h4-10H,1-3H3,(H2,18,19,20,21)
InChIKeyYHXYWEFRWVSTRI-UHFFFAOYSA-N
XLogP3.74
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 53.74
H-Bond Donors ≤ 52
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 N-[(2,4,6-trimethylphenyl)carbamothioyl]benzamide?
The IUPAC name of N-[(2,4,6-trimethylphenyl)carbamothioyl]benzamide (CID 728738) is N-[(2,4,6-trimethylphenyl)carbamothioyl]benzamide.
What is the SMILES notation for N-[(2,4,6-trimethylphenyl)carbamothioyl]benzamide?
The canonical SMILES for N-[(2,4,6-trimethylphenyl)carbamothioyl]benzamide is Cc1cc(C)c(NC(=S)NC(=O)c2ccccc2)c(C)c1.
What is the InChIKey of N-[(2,4,6-trimethylphenyl)carbamothioyl]benzamide?
The InChIKey is YHXYWEFRWVSTRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2OS/c1-11-9-12(2)15(13(3)10-11)18-17(21)19-16(20)14-7-5-4-6-8-14/h4-10H,1-3H3,(H2,18,19,20,21).
What are the key properties of N-[(2,4,6-trimethylphenyl)carbamothioyl]benzamide?
N-[(2,4,6-trimethylphenyl)carbamothioyl]benzamide has a molecular weight of 298.41 g/mol, XLogP of 3.74, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4,6-trimethylphenyl)carbamothioyl]benzamide is sourced from PubChem (CID 728738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).