N-[(4-carbamoylphenyl)carbamothioyl]-4-methylbenzamide

C16H15N3O2S — CID 909235

IUPACN-[(4-carbamoylphenyl)carbamothioyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NC(=S)Nc2ccc(C(N)=O)cc2)cc1
InChIInChI=1S/C16H15N3O2S/c1-10-2-4-12(5-3-10)15(21)19-16(22)18-13-8-6-11(7-9-13)14(17)20/h2-9H,1H3,(H2,17,20)(H2,18,19,21,22)
InChIKeyKXMLAWYVWBLJTF-UHFFFAOYSA-N
MW313.38 g/mol
LogP2.22
Rot. Bonds3

About N-[(4-carbamoylphenyl)carbamothioyl]-4-methylbenzamide

N-[(4-carbamoylphenyl)carbamothioyl]-4-methylbenzamide (PubChem CID 909235) has the molecular formula C16H15N3O2S and a molecular weight of 313.38 g/mol. Its IUPAC name is N-[(4-carbamoylphenyl)carbamothioyl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[(4-carbamoylphenyl)carbamothioyl]-4-methylbenzamide
PubChem CID909235
Molecular FormulaC16H15N3O2S
Molecular Weight313.38 g/mol
Exact Mass313.09
IUPAC NameN-[(4-carbamoylphenyl)carbamothioyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NC(=S)Nc2ccc(C(N)=O)cc2)cc1
InChIInChI=1S/C16H15N3O2S/c1-10-2-4-12(5-3-10)15(21)19-16(22)18-13-8-6-11(7-9-13)14(17)20/h2-9H,1H3,(H2,17,20)(H2,18,19,21,22)
InChIKeyKXMLAWYVWBLJTF-UHFFFAOYSA-N
XLogP2.22
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 52.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[(4-carbamoylphenyl)carbamothioyl]-4-methylbenzamide 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

N-[(4-aminophenyl)carbamothioyl]-4-methylbenzamide
CID 87562968
N-[(4-hydroxyphenyl)carbamothioyl]-4-methylbenzamide
CID 909226
4-methyl-N-[[4-(propanoylcarbamothioylamino)phenyl]carbamothioyl]benzamide
CID 1306540
4-[(4-propan-2-yloxybenzoyl)carbamothioylamino]benzamide
CID 4952176
4-methyl-N-[(4-methylbenzoyl)carbamothioyl]benzamide
CID 22071974
N-[[4-(2-methoxyethoxy)phenyl]carbamothioyl]-4-methylbenzamide
CID 17340536
N-[(4-methylphenyl)carbamothioyl]-4-propan-2-yloxybenzamide
CID 823882
N-[(4-carbamoylphenyl)carbamothioyl]-3,4-dichlorobenzamide
CID 87563673
N-[[4-(4-chlorophenoxy)phenyl]carbamothioyl]-4-methylbenzamide
CID 1209279
4-methyl-N-[(4-pyrrolidin-1-ylphenyl)carbamothioyl]benzamide
CID 21205662
4-carbamothioyl-N-(4-methylphenyl)benzamide
CID 24707290
N-[(3-acetamido-4-methylphenyl)carbamothioyl]-4-methylbenzamide
CID 54777506

Frequently Asked Questions

What is the IUPAC name of N-[(4-carbamoylphenyl)carbamothioyl]-4-methylbenzamide?
The IUPAC name of N-[(4-carbamoylphenyl)carbamothioyl]-4-methylbenzamide (CID 909235) is N-[(4-carbamoylphenyl)carbamothioyl]-4-methylbenzamide.
What is the SMILES notation for N-[(4-carbamoylphenyl)carbamothioyl]-4-methylbenzamide?
The canonical SMILES for N-[(4-carbamoylphenyl)carbamothioyl]-4-methylbenzamide is Cc1ccc(C(=O)NC(=S)Nc2ccc(C(N)=O)cc2)cc1.
What is the InChIKey of N-[(4-carbamoylphenyl)carbamothioyl]-4-methylbenzamide?
The InChIKey is KXMLAWYVWBLJTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O2S/c1-10-2-4-12(5-3-10)15(21)19-16(22)18-13-8-6-11(7-9-13)14(17)20/h2-9H,1H3,(H2,17,20)(H2,18,19,21,22).
What are the key properties of N-[(4-carbamoylphenyl)carbamothioyl]-4-methylbenzamide?
N-[(4-carbamoylphenyl)carbamothioyl]-4-methylbenzamide has a molecular weight of 313.38 g/mol, XLogP of 2.22, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-carbamoylphenyl)carbamothioyl]-4-methylbenzamide is sourced from PubChem (CID 909235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).