N-[4-[(2,4-dichlorophenyl)carbamothioylamino]phenyl]-N-methylacetamide

C16H15Cl2N3OS — CID 19649161

IUPACN-[4-[(2,4-dichlorophenyl)carbamothioylamino]phenyl]-N-methylacetamide
SMILESCC(=O)N(C)c1ccc(NC(=S)Nc2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C16H15Cl2N3OS/c1-10(22)21(2)13-6-4-12(5-7-13)19-16(23)20-15-8-3-11(17)9-14(15)18/h3-9H,1-2H3,(H2,19,20,23)
InChIKeyLSDUMZURHMVTIB-UHFFFAOYSA-N
MW368.29 g/mol
LogP4.78
Rot. Bonds3

About N-[4-[(2,4-dichlorophenyl)carbamothioylamino]phenyl]-N-methylacetamide

N-[4-[(2,4-dichlorophenyl)carbamothioylamino]phenyl]-N-methylacetamide (PubChem CID 19649161) has the molecular formula C16H15Cl2N3OS and a molecular weight of 368.29 g/mol. Its IUPAC name is N-[4-[(2,4-dichlorophenyl)carbamothioylamino]phenyl]-N-methylacetamide.

Molecular Properties

Compound NameN-[4-[(2,4-dichlorophenyl)carbamothioylamino]phenyl]-N-methylacetamide
PubChem CID19649161
Molecular FormulaC16H15Cl2N3OS
Molecular Weight368.29 g/mol
Exact Mass367.03
IUPAC NameN-[4-[(2,4-dichlorophenyl)carbamothioylamino]phenyl]-N-methylacetamide
SMILESCC(=O)N(C)c1ccc(NC(=S)Nc2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C16H15Cl2N3OS/c1-10(22)21(2)13-6-4-12(5-7-13)19-16(23)20-15-8-3-11(17)9-14(15)18/h3-9H,1-2H3,(H2,19,20,23)
InChIKeyLSDUMZURHMVTIB-UHFFFAOYSA-N
XLogP4.78
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.29
LogP ≤ 54.78
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

N-[[4-[acetyl(methyl)amino]phenyl]carbamothioyl]-2,4-dichlorobenzamide
CID 1014380
N-[4-[(2,4-difluorophenyl)carbamothioylamino]phenyl]-N-methylacetamide
CID 19649158
N-[[4-[acetyl(methyl)amino]phenyl]carbamothioyl]-2-(2,4-dichlorophenoxy)acetamide
CID 4630948
N-methyl-N-[4-(phenylcarbamothioylamino)phenyl]acetamide
CID 870312
1-(2,4-dichlorophenyl)-3-phenylthiourea
CID 800229
N-[[4-[acetyl(methyl)amino]phenyl]carbamothioyl]-2-chlorobenzamide
CID 4626889
N-[[4-[acetyl(methyl)amino]phenyl]carbamothioyl]-2-(4-chlorophenyl)acetamide
CID 4936886
ethyl 4-[(2,4-dichlorophenyl)carbamothioylamino]benzoate
CID 1288592
1-(2,4-dichlorophenyl)-3-methylthiourea
CID 3310564
N-[4-[acetyl(methyl)amino]phenyl]-4,5-dichloro-1-methylpyrrole-2-carboxamide
CID 51127242
3-(2,4-dichlorophenyl)-1-[(2,4-dichlorophenyl)carbamothioylamino]-1-methylthiourea
CID 2370185
N-(2,4-dichlorophenyl)-N'-(3,5-dimethylphenyl)oxamide
CID 108502902

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2,4-dichlorophenyl)carbamothioylamino]phenyl]-N-methylacetamide?
The IUPAC name of N-[4-[(2,4-dichlorophenyl)carbamothioylamino]phenyl]-N-methylacetamide (CID 19649161) is N-[4-[(2,4-dichlorophenyl)carbamothioylamino]phenyl]-N-methylacetamide.
What is the SMILES notation for N-[4-[(2,4-dichlorophenyl)carbamothioylamino]phenyl]-N-methylacetamide?
The canonical SMILES for N-[4-[(2,4-dichlorophenyl)carbamothioylamino]phenyl]-N-methylacetamide is CC(=O)N(C)c1ccc(NC(=S)Nc2ccc(Cl)cc2Cl)cc1.
What is the InChIKey of N-[4-[(2,4-dichlorophenyl)carbamothioylamino]phenyl]-N-methylacetamide?
The InChIKey is LSDUMZURHMVTIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15Cl2N3OS/c1-10(22)21(2)13-6-4-12(5-7-13)19-16(23)20-15-8-3-11(17)9-14(15)18/h3-9H,1-2H3,(H2,19,20,23).
What are the key properties of N-[4-[(2,4-dichlorophenyl)carbamothioylamino]phenyl]-N-methylacetamide?
N-[4-[(2,4-dichlorophenyl)carbamothioylamino]phenyl]-N-methylacetamide has a molecular weight of 368.29 g/mol, XLogP of 4.78, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2,4-dichlorophenyl)carbamothioylamino]phenyl]-N-methylacetamide is sourced from PubChem (CID 19649161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).