N-[[4-[acetyl(methyl)amino]phenyl]carbamothioyl]-2-chlorobenzamide

C17H16ClN3O2S — CID 4626889

IUPACN-[[4-[acetyl(methyl)amino]phenyl]carbamothioyl]-2-chlorobenzamide
SMILESCC(=O)N(C)c1ccc(NC(=S)NC(=O)c2ccccc2Cl)cc1
InChIInChI=1S/C17H16ClN3O2S/c1-11(22)21(2)13-9-7-12(8-10-13)19-17(24)20-16(23)14-5-3-4-6-15(14)18/h3-10H,1-2H3,(H2,19,20,23,24)
InChIKeyHKYGBMMNWONYBR-UHFFFAOYSA-N
MW361.85 g/mol
LogP3.45
Rot. Bonds3

About N-[[4-[acetyl(methyl)amino]phenyl]carbamothioyl]-2-chlorobenzamide

N-[[4-[acetyl(methyl)amino]phenyl]carbamothioyl]-2-chlorobenzamide (PubChem CID 4626889) has the molecular formula C17H16ClN3O2S and a molecular weight of 361.85 g/mol. Its IUPAC name is N-[[4-[acetyl(methyl)amino]phenyl]carbamothioyl]-2-chlorobenzamide.

Molecular Properties

Compound NameN-[[4-[acetyl(methyl)amino]phenyl]carbamothioyl]-2-chlorobenzamide
PubChem CID4626889
Molecular FormulaC17H16ClN3O2S
Molecular Weight361.85 g/mol
Exact Mass361.07
IUPAC NameN-[[4-[acetyl(methyl)amino]phenyl]carbamothioyl]-2-chlorobenzamide
SMILESCC(=O)N(C)c1ccc(NC(=S)NC(=O)c2ccccc2Cl)cc1
InChIInChI=1S/C17H16ClN3O2S/c1-11(22)21(2)13-9-7-12(8-10-13)19-17(24)20-16(23)14-5-3-4-6-15(14)18/h3-10H,1-2H3,(H2,19,20,23,24)
InChIKeyHKYGBMMNWONYBR-UHFFFAOYSA-N
XLogP3.45
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.85
LogP ≤ 53.45
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

N-[[4-[acetyl(methyl)amino]phenyl]carbamothioyl]-2,4-dichlorobenzamide
CID 1014380
N-[[4-[acetyl(methyl)amino]phenyl]carbamothioyl]-2-ethoxybenzamide
CID 4926667
N-methyl-N-[4-(phenylcarbamothioylamino)phenyl]acetamide
CID 870312
2,4-dichloro-N-[[4-[methyl(phenyl)carbamoyl]phenyl]carbamothioyl]benzamide
CID 17230375
2-chloro-N-[[4-(diethylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 17197076
N-[4-[(2,4-dichlorophenyl)carbamothioylamino]phenyl]-N-methylacetamide
CID 19649161
2,4-dichloro-N-[[3-[methyl(phenyl)carbamoyl]phenyl]carbamothioyl]benzamide
CID 17227923
N-[[4-[acetyl(methyl)amino]phenyl]carbamothioyl]-2-(4-chlorophenyl)acetamide
CID 4936886
N-[[3-[acetyl(methyl)amino]phenyl]carbamothioyl]-2-bromobenzamide
CID 46762157
2-chloro-N-[(4-propoxyphenyl)carbamothioyl]benzamide
CID 4943184
N-[3-[acetyl(methyl)amino]phenyl]-2-chlorobenzamide
CID 46761791
2-chloro-N-[[4-(propan-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide
CID 4924612

Frequently Asked Questions

What is the IUPAC name of N-[[4-[acetyl(methyl)amino]phenyl]carbamothioyl]-2-chlorobenzamide?
The IUPAC name of N-[[4-[acetyl(methyl)amino]phenyl]carbamothioyl]-2-chlorobenzamide (CID 4626889) is N-[[4-[acetyl(methyl)amino]phenyl]carbamothioyl]-2-chlorobenzamide.
What is the SMILES notation for N-[[4-[acetyl(methyl)amino]phenyl]carbamothioyl]-2-chlorobenzamide?
The canonical SMILES for N-[[4-[acetyl(methyl)amino]phenyl]carbamothioyl]-2-chlorobenzamide is CC(=O)N(C)c1ccc(NC(=S)NC(=O)c2ccccc2Cl)cc1.
What is the InChIKey of N-[[4-[acetyl(methyl)amino]phenyl]carbamothioyl]-2-chlorobenzamide?
The InChIKey is HKYGBMMNWONYBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN3O2S/c1-11(22)21(2)13-9-7-12(8-10-13)19-17(24)20-16(23)14-5-3-4-6-15(14)18/h3-10H,1-2H3,(H2,19,20,23,24).
What are the key properties of N-[[4-[acetyl(methyl)amino]phenyl]carbamothioyl]-2-chlorobenzamide?
N-[[4-[acetyl(methyl)amino]phenyl]carbamothioyl]-2-chlorobenzamide has a molecular weight of 361.85 g/mol, XLogP of 3.45, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[acetyl(methyl)amino]phenyl]carbamothioyl]-2-chlorobenzamide is sourced from PubChem (CID 4626889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).