4-methyl-N-[(4-methylbenzoyl)carbamothioyl]benzamide

C17H16N2O2S — CID 22071974

IUPAC4-methyl-N-[(4-methylbenzoyl)carbamothioyl]benzamide
SMILESCc1ccc(C(=O)NC(=S)NC(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C17H16N2O2S/c1-11-3-7-13(8-4-11)15(20)18-17(22)19-16(21)14-9-5-12(2)6-10-14/h3-10H,1-2H3,(H2,18,19,20,21,22)
InChIKeyYZHCGHUFPGLIAI-UHFFFAOYSA-N
MW312.39 g/mol
LogP2.75
Rot. Bonds2

About 4-methyl-N-[(4-methylbenzoyl)carbamothioyl]benzamide

4-methyl-N-[(4-methylbenzoyl)carbamothioyl]benzamide (PubChem CID 22071974) has the molecular formula C17H16N2O2S and a molecular weight of 312.39 g/mol. Its IUPAC name is 4-methyl-N-[(4-methylbenzoyl)carbamothioyl]benzamide.

Molecular Properties

Compound Name4-methyl-N-[(4-methylbenzoyl)carbamothioyl]benzamide
PubChem CID22071974
Molecular FormulaC17H16N2O2S
Molecular Weight312.39 g/mol
Exact Mass312.09
IUPAC Name4-methyl-N-[(4-methylbenzoyl)carbamothioyl]benzamide
SMILESCc1ccc(C(=O)NC(=S)NC(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C17H16N2O2S/c1-11-3-7-13(8-4-11)15(20)18-17(22)19-16(21)14-9-5-12(2)6-10-14/h3-10H,1-2H3,(H2,18,19,20,21,22)
InChIKeyYZHCGHUFPGLIAI-UHFFFAOYSA-N
XLogP2.75
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4-methylbenzoyl)carbamic acid
CID 89120559
N-[(4-hydroxyphenyl)carbamothioyl]-4-methylbenzamide
CID 909226
N-(cyclohexylcarbamothioyl)-4-methylbenzamide
CID 923682
N-[(4-carbamoylphenyl)carbamothioyl]-4-methylbenzamide
CID 909235
N-[(4-aminophenyl)carbamothioyl]-4-methylbenzamide
CID 87562968
4-methyl-N-[[4-(propanoylcarbamothioylamino)phenyl]carbamothioyl]benzamide
CID 1306540
N-(4-chlorobenzoyl)-4-methylbenzamide
CID 122212331
N-[(benzylcarbamothioylamino)carbamothioyl]-4-methylbenzamide
CID 2467344
methyl 4-[(4-methylbenzoyl)carbamoyl]benzoate
CID 175211628
N-[(3-acetamido-4-methylphenyl)carbamothioyl]-4-methylbenzamide
CID 54777506
N-[[4-(2-methoxyethoxy)phenyl]carbamothioyl]-4-methylbenzamide
CID 17340536
4-chloro-3-[(4-methylbenzoyl)carbamothioylamino]benzoic acid
CID 960741

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[(4-methylbenzoyl)carbamothioyl]benzamide?
The IUPAC name of 4-methyl-N-[(4-methylbenzoyl)carbamothioyl]benzamide (CID 22071974) is 4-methyl-N-[(4-methylbenzoyl)carbamothioyl]benzamide.
What is the SMILES notation for 4-methyl-N-[(4-methylbenzoyl)carbamothioyl]benzamide?
The canonical SMILES for 4-methyl-N-[(4-methylbenzoyl)carbamothioyl]benzamide is Cc1ccc(C(=O)NC(=S)NC(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of 4-methyl-N-[(4-methylbenzoyl)carbamothioyl]benzamide?
The InChIKey is YZHCGHUFPGLIAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O2S/c1-11-3-7-13(8-4-11)15(20)18-17(22)19-16(21)14-9-5-12(2)6-10-14/h3-10H,1-2H3,(H2,18,19,20,21,22).
What are the key properties of 4-methyl-N-[(4-methylbenzoyl)carbamothioyl]benzamide?
4-methyl-N-[(4-methylbenzoyl)carbamothioyl]benzamide has a molecular weight of 312.39 g/mol, XLogP of 2.75, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[(4-methylbenzoyl)carbamothioyl]benzamide is sourced from PubChem (CID 22071974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).