N-[3-chloro-4-(4-methylsulfonylphenyl)phenyl]methanethioamide

C14H12ClNO2S2 — CID 118632595

IUPACN-[3-chloro-4-(4-methylsulfonylphenyl)phenyl]methanethioamide
SMILESCS(=O)(=O)c1ccc(-c2ccc(NC=S)cc2Cl)cc1
InChIInChI=1S/C14H12ClNO2S2/c1-20(17,18)12-5-2-10(3-6-12)13-7-4-11(16-9-19)8-14(13)15/h2-9H,1H3,(H,16,19)
InChIKeyADSGMQIUVZCMBD-UHFFFAOYSA-N
MW325.84 g/mol
LogP3.78
Rot. Bonds4

About N-[3-chloro-4-(4-methylsulfonylphenyl)phenyl]methanethioamide

N-[3-chloro-4-(4-methylsulfonylphenyl)phenyl]methanethioamide (PubChem CID 118632595) has the molecular formula C14H12ClNO2S2 and a molecular weight of 325.84 g/mol. Its IUPAC name is N-[3-chloro-4-(4-methylsulfonylphenyl)phenyl]methanethioamide.

Molecular Properties

Compound NameN-[3-chloro-4-(4-methylsulfonylphenyl)phenyl]methanethioamide
PubChem CID118632595
Molecular FormulaC14H12ClNO2S2
Molecular Weight325.84 g/mol
Exact Mass325.00
IUPAC NameN-[3-chloro-4-(4-methylsulfonylphenyl)phenyl]methanethioamide
SMILESCS(=O)(=O)c1ccc(-c2ccc(NC=S)cc2Cl)cc1
InChIInChI=1S/C14H12ClNO2S2/c1-20(17,18)12-5-2-10(3-6-12)13-7-4-11(16-9-19)8-14(13)15/h2-9H,1H3,(H,16,19)
InChIKeyADSGMQIUVZCMBD-UHFFFAOYSA-N
XLogP3.78
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.84
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[3-chloro-4-(4-methylsulfonylphenyl)phenyl]methanethioamide 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

3-chloro-4-[4-(4-methylsulfonylphenyl)phenyl]aniline
CID 118623053
2-chloro-4-isothiocyanato-1-(4-methylsulfonylphenyl)benzene
CID 118625260
N-[3-chloro-4-(4-methylsulfonylphenyl)phenyl]-7-methyl-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide
CID 167306384
4-methyl-1-(4-methylphenyl)-2-(4-methylsulfonylphenyl)benzene
CID 126737250
1,3-dichloro-2-methoxy-5-[2-(4-methylsulfonylphenyl)phenyl]benzene
CID 23451274
4-(4-amino-2-chlorophenyl)benzenesulfonamide
CID 110453859
N-[3-chloro-4-[4-(trifluoromethoxy)phenyl]phenyl]methanesulfonamide
CID 46191486
2-chloro-4-(sulfamoylamino)-1-[4-(trifluoromethyl)phenyl]benzene
CID 11428075
1-(3-chlorophenyl)-2-(4-methylsulfonylphenyl)benzene
CID 23451389
2-chloro-1,3-difluoro-5-[2-(4-methylsulfonylphenyl)phenyl]benzene
CID 23451001
1,2-dichloro-4-[2-(4-methylsulfonylphenyl)-5-(trifluoromethyl)phenyl]benzene
CID 16754543
2-chloro-1-fluoro-4-(4-methylsulfonylphenyl)benzene
CID 70265699

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-(4-methylsulfonylphenyl)phenyl]methanethioamide?
The IUPAC name of N-[3-chloro-4-(4-methylsulfonylphenyl)phenyl]methanethioamide (CID 118632595) is N-[3-chloro-4-(4-methylsulfonylphenyl)phenyl]methanethioamide.
What is the SMILES notation for N-[3-chloro-4-(4-methylsulfonylphenyl)phenyl]methanethioamide?
The canonical SMILES for N-[3-chloro-4-(4-methylsulfonylphenyl)phenyl]methanethioamide is CS(=O)(=O)c1ccc(-c2ccc(NC=S)cc2Cl)cc1.
What is the InChIKey of N-[3-chloro-4-(4-methylsulfonylphenyl)phenyl]methanethioamide?
The InChIKey is ADSGMQIUVZCMBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClNO2S2/c1-20(17,18)12-5-2-10(3-6-12)13-7-4-11(16-9-19)8-14(13)15/h2-9H,1H3,(H,16,19).
What are the key properties of N-[3-chloro-4-(4-methylsulfonylphenyl)phenyl]methanethioamide?
N-[3-chloro-4-(4-methylsulfonylphenyl)phenyl]methanethioamide has a molecular weight of 325.84 g/mol, XLogP of 3.78, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-(4-methylsulfonylphenyl)phenyl]methanethioamide is sourced from PubChem (CID 118632595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).