4-tert-butyl-N-[methyl(phenyl)carbamothioyl]benzamide

C19H22N2OS — CID 974411

IUPAC4-tert-butyl-N-[methyl(phenyl)carbamothioyl]benzamide
SMILESCN(C(=S)NC(=O)c1ccc(C(C)(C)C)cc1)c1ccccc1
InChIInChI=1S/C19H22N2OS/c1-19(2,3)15-12-10-14(11-13-15)17(22)20-18(23)21(4)16-8-6-5-7-9-16/h5-13H,1-4H3,(H,20,22,23)
InChIKeyLNTOHJUGFTWPBS-UHFFFAOYSA-N
MW326.47 g/mol
LogP4.14
Rot. Bonds2

About 4-tert-butyl-N-[methyl(phenyl)carbamothioyl]benzamide

4-tert-butyl-N-[methyl(phenyl)carbamothioyl]benzamide (PubChem CID 974411) has the molecular formula C19H22N2OS and a molecular weight of 326.47 g/mol. Its IUPAC name is 4-tert-butyl-N-[methyl(phenyl)carbamothioyl]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[methyl(phenyl)carbamothioyl]benzamide
PubChem CID974411
Molecular FormulaC19H22N2OS
Molecular Weight326.47 g/mol
Exact Mass326.15
IUPAC Name4-tert-butyl-N-[methyl(phenyl)carbamothioyl]benzamide
SMILESCN(C(=S)NC(=O)c1ccc(C(C)(C)C)cc1)c1ccccc1
InChIInChI=1S/C19H22N2OS/c1-19(2,3)15-12-10-14(11-13-15)17(22)20-18(23)21(4)16-8-6-5-7-9-16/h5-13H,1-4H3,(H,20,22,23)
InChIKeyLNTOHJUGFTWPBS-UHFFFAOYSA-N
XLogP4.14
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.47
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-tert-butyl-N-[methyl(phenyl)carbamothioyl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-tert-butyl-N-[[4-[methyl(phenyl)carbamoyl]phenyl]carbamothioyl]benzamide
CID 17230402
4-tert-butyl-N'-methyl-N'-phenylbenzohydrazide
CID 9479496
2-bromo-N-[methyl(phenyl)carbamothioyl]benzamide
CID 4778331
N-[4-(benzoylcarbamothioylamino)phenyl]-4-tert-butylbenzamide
CID 1348500
N-[(3-benzamidophenyl)carbamothioyl]-4-tert-butylbenzamide
CID 1340575
4-tert-butyl-N-[2-[methyl(phenyl)sulfamoyl]ethyl]benzamide
CID 110287677
4-tert-butyl-N-[(2-fluorophenyl)carbamothioyl]benzamide
CID 880254
4-tert-butyl-N-[[4-(dimethylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 17231496
N'-(4-tert-butylbenzoyl)-3-(dimethylamino)benzohydrazide
CID 26184746
N-[benzyl(phenyl)carbamothioyl]benzamide
CID 44825170
methyl 2-[methyl-[(4-methylbenzoyl)carbamothioyl]amino]benzoate
CID 10593410
3-[(4-tert-butylbenzoyl)carbamothioylamino]benzoic acid
CID 1327126

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[methyl(phenyl)carbamothioyl]benzamide?
The IUPAC name of 4-tert-butyl-N-[methyl(phenyl)carbamothioyl]benzamide (CID 974411) is 4-tert-butyl-N-[methyl(phenyl)carbamothioyl]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[methyl(phenyl)carbamothioyl]benzamide?
The canonical SMILES for 4-tert-butyl-N-[methyl(phenyl)carbamothioyl]benzamide is CN(C(=S)NC(=O)c1ccc(C(C)(C)C)cc1)c1ccccc1.
What is the InChIKey of 4-tert-butyl-N-[methyl(phenyl)carbamothioyl]benzamide?
The InChIKey is LNTOHJUGFTWPBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2OS/c1-19(2,3)15-12-10-14(11-13-15)17(22)20-18(23)21(4)16-8-6-5-7-9-16/h5-13H,1-4H3,(H,20,22,23).
What are the key properties of 4-tert-butyl-N-[methyl(phenyl)carbamothioyl]benzamide?
4-tert-butyl-N-[methyl(phenyl)carbamothioyl]benzamide has a molecular weight of 326.47 g/mol, XLogP of 4.14, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[methyl(phenyl)carbamothioyl]benzamide is sourced from PubChem (CID 974411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).