N-[(2-carbamoylphenyl)carbamothioyl]-3,4-dimethylbenzamide

C17H17N3O2S — CID 888847

IUPACN-[(2-carbamoylphenyl)carbamothioyl]-3,4-dimethylbenzamide
SMILESCc1ccc(C(=O)NC(=S)Nc2ccccc2C(N)=O)cc1C
InChIInChI=1S/C17H17N3O2S/c1-10-7-8-12(9-11(10)2)16(22)20-17(23)19-14-6-4-3-5-13(14)15(18)21/h3-9H,1-2H3,(H2,18,21)(H2,19,20,22,23)
InChIKeyXRNIJARUAYQRKT-UHFFFAOYSA-N
MW327.41 g/mol
LogP2.53
Rot. Bonds3

About N-[(2-carbamoylphenyl)carbamothioyl]-3,4-dimethylbenzamide

N-[(2-carbamoylphenyl)carbamothioyl]-3,4-dimethylbenzamide (PubChem CID 888847) has the molecular formula C17H17N3O2S and a molecular weight of 327.41 g/mol. Its IUPAC name is N-[(2-carbamoylphenyl)carbamothioyl]-3,4-dimethylbenzamide.

Molecular Properties

Compound NameN-[(2-carbamoylphenyl)carbamothioyl]-3,4-dimethylbenzamide
PubChem CID888847
Molecular FormulaC17H17N3O2S
Molecular Weight327.41 g/mol
Exact Mass327.10
IUPAC NameN-[(2-carbamoylphenyl)carbamothioyl]-3,4-dimethylbenzamide
SMILESCc1ccc(C(=O)NC(=S)Nc2ccccc2C(N)=O)cc1C
InChIInChI=1S/C17H17N3O2S/c1-10-7-8-12(9-11(10)2)16(22)20-17(23)19-14-6-4-3-5-13(14)15(18)21/h3-9H,1-2H3,(H2,18,21)(H2,19,20,22,23)
InChIKeyXRNIJARUAYQRKT-UHFFFAOYSA-N
XLogP2.53
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-fluorobenzoyl)carbamothioylamino]benzamide
CID 2245625
4-[(3,4-dimethylbenzoyl)carbamothioylamino]-3-methylbenzoic acid
CID 28687353
3,4-dimethoxy-N-[(2-methylphenyl)carbamothioyl]benzamide
CID 881520
3-bromo-4-methyl-N-[[2-(phenylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 3371984
N-[[2-(ethylcarbamoyl)phenyl]carbamothioyl]-3-iodo-4-methylbenzamide
CID 4949588
N-[[2-[(3,4-dimethylphenyl)carbamoyl]phenyl]carbamothioyl]-2-methylbenzamide
CID 4944581
N-(anilinocarbamothioyl)-3,4-dimethylbenzamide
CID 17100202
N-[(2,5-dichlorophenyl)carbamothioyl]-3,4-dimethylbenzamide
CID 1335803
3,4-dimethyl-N-[(2-methylquinolin-5-yl)carbamothioyl]benzamide
CID 17335812
4-chloro-3-[(3,4-dimethylbenzoyl)carbamothioylamino]benzoic acid
CID 4505999
3-bromo-4-methyl-N-[[2-(pyrrolidine-1-carbonyl)phenyl]carbamothioyl]benzamide
CID 4932847
N-[[2-(3-hydroxypropylcarbamoyl)phenyl]carbamothioyl]-3-iodo-4-methylbenzamide
CID 17086926

Frequently Asked Questions

What is the IUPAC name of N-[(2-carbamoylphenyl)carbamothioyl]-3,4-dimethylbenzamide?
The IUPAC name of N-[(2-carbamoylphenyl)carbamothioyl]-3,4-dimethylbenzamide (CID 888847) is N-[(2-carbamoylphenyl)carbamothioyl]-3,4-dimethylbenzamide.
What is the SMILES notation for N-[(2-carbamoylphenyl)carbamothioyl]-3,4-dimethylbenzamide?
The canonical SMILES for N-[(2-carbamoylphenyl)carbamothioyl]-3,4-dimethylbenzamide is Cc1ccc(C(=O)NC(=S)Nc2ccccc2C(N)=O)cc1C.
What is the InChIKey of N-[(2-carbamoylphenyl)carbamothioyl]-3,4-dimethylbenzamide?
The InChIKey is XRNIJARUAYQRKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O2S/c1-10-7-8-12(9-11(10)2)16(22)20-17(23)19-14-6-4-3-5-13(14)15(18)21/h3-9H,1-2H3,(H2,18,21)(H2,19,20,22,23).
What are the key properties of N-[(2-carbamoylphenyl)carbamothioyl]-3,4-dimethylbenzamide?
N-[(2-carbamoylphenyl)carbamothioyl]-3,4-dimethylbenzamide has a molecular weight of 327.41 g/mol, XLogP of 2.53, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-carbamoylphenyl)carbamothioyl]-3,4-dimethylbenzamide is sourced from PubChem (CID 888847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).