N-[(2,5-dichlorophenyl)carbamothioyl]-3,4-dimethylbenzamide

C16H14Cl2N2OS — CID 1335803

IUPACN-[(2,5-dichlorophenyl)carbamothioyl]-3,4-dimethylbenzamide
SMILESCc1ccc(C(=O)NC(=S)Nc2cc(Cl)ccc2Cl)cc1C
InChIInChI=1S/C16H14Cl2N2OS/c1-9-3-4-11(7-10(9)2)15(21)20-16(22)19-14-8-12(17)5-6-13(14)18/h3-8H,1-2H3,(H2,19,20,21,22)
InChIKeyPCHJIIPBTKEVKK-UHFFFAOYSA-N
MW353.27 g/mol
LogP4.74
Rot. Bonds2

About N-[(2,5-dichlorophenyl)carbamothioyl]-3,4-dimethylbenzamide

N-[(2,5-dichlorophenyl)carbamothioyl]-3,4-dimethylbenzamide (PubChem CID 1335803) has the molecular formula C16H14Cl2N2OS and a molecular weight of 353.27 g/mol. Its IUPAC name is N-[(2,5-dichlorophenyl)carbamothioyl]-3,4-dimethylbenzamide.

Molecular Properties

Compound NameN-[(2,5-dichlorophenyl)carbamothioyl]-3,4-dimethylbenzamide
PubChem CID1335803
Molecular FormulaC16H14Cl2N2OS
Molecular Weight353.27 g/mol
Exact Mass352.02
IUPAC NameN-[(2,5-dichlorophenyl)carbamothioyl]-3,4-dimethylbenzamide
SMILESCc1ccc(C(=O)NC(=S)Nc2cc(Cl)ccc2Cl)cc1C
InChIInChI=1S/C16H14Cl2N2OS/c1-9-3-4-11(7-10(9)2)15(21)20-16(22)19-14-8-12(17)5-6-13(14)18/h3-8H,1-2H3,(H2,19,20,21,22)
InChIKeyPCHJIIPBTKEVKK-UHFFFAOYSA-N
XLogP4.74
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.27
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-3-[(3,4-dimethylbenzoyl)carbamothioylamino]benzoic acid
CID 4505999
N-[(3,5-dichlorophenyl)carbamothioyl]-3,4-dimethylbenzamide
CID 2278928
N-[(2-chloro-4-iodophenyl)carbamothioyl]-3,4-dimethylbenzamide
CID 1048178
4-[(3,4-dimethylbenzoyl)carbamothioylamino]-3-methylbenzoic acid
CID 28687353
4-chloro-N-[(2,5-dimethylphenyl)carbamothioyl]benzamide
CID 875189
N-[[3-[(3-chlorobenzoyl)amino]phenyl]carbamothioyl]-3,4-dimethylbenzamide
CID 4578829
4-chloro-3-[(4-methylbenzoyl)carbamothioylamino]benzoic acid
CID 960741
N-[(3-chloro-4-methoxyphenyl)carbamothioyl]-3,4-dimethylbenzamide
CID 815869
2,4-dichloro-5-[(3-chloro-4-methylbenzoyl)carbamothioylamino]benzoic acid
CID 28687511
4-butan-2-yloxy-N-[(2,5-dichlorophenyl)carbamothioyl]benzamide
CID 17141586
N-[(3-chloro-2-pyrrolidin-1-ylphenyl)carbamothioyl]-3,4-dimethylbenzamide
CID 5252779
4-chloro-3-[(3-methyl-4-nitrobenzoyl)carbamothioylamino]benzoic acid
CID 4506643

Frequently Asked Questions

What is the IUPAC name of N-[(2,5-dichlorophenyl)carbamothioyl]-3,4-dimethylbenzamide?
The IUPAC name of N-[(2,5-dichlorophenyl)carbamothioyl]-3,4-dimethylbenzamide (CID 1335803) is N-[(2,5-dichlorophenyl)carbamothioyl]-3,4-dimethylbenzamide.
What is the SMILES notation for N-[(2,5-dichlorophenyl)carbamothioyl]-3,4-dimethylbenzamide?
The canonical SMILES for N-[(2,5-dichlorophenyl)carbamothioyl]-3,4-dimethylbenzamide is Cc1ccc(C(=O)NC(=S)Nc2cc(Cl)ccc2Cl)cc1C.
What is the InChIKey of N-[(2,5-dichlorophenyl)carbamothioyl]-3,4-dimethylbenzamide?
The InChIKey is PCHJIIPBTKEVKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Cl2N2OS/c1-9-3-4-11(7-10(9)2)15(21)20-16(22)19-14-8-12(17)5-6-13(14)18/h3-8H,1-2H3,(H2,19,20,21,22).
What are the key properties of N-[(2,5-dichlorophenyl)carbamothioyl]-3,4-dimethylbenzamide?
N-[(2,5-dichlorophenyl)carbamothioyl]-3,4-dimethylbenzamide has a molecular weight of 353.27 g/mol, XLogP of 4.74, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,5-dichlorophenyl)carbamothioyl]-3,4-dimethylbenzamide is sourced from PubChem (CID 1335803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).