(4-methylphenyl) N-(4-chlorophenyl)sulfonylbenzenecarboximidothioate

C20H16ClNO2S2 — CID 2305333

IUPAC(4-methylphenyl) N-(4-chlorophenyl)sulfonylbenzenecarboximidothioate
SMILESCc1ccc(SC(=NS(=O)(=O)c2ccc(Cl)cc2)c2ccccc2)cc1
InChIInChI=1S/C20H16ClNO2S2/c1-15-7-11-18(12-8-15)25-20(16-5-3-2-4-6-16)22-26(23,24)19-13-9-17(21)10-14-19/h2-14H,1H3
InChIKeyZZXPUJBAUVDSRS-UHFFFAOYSA-N
MW401.94 g/mol
LogP5.58
Rot. Bonds4

About (4-methylphenyl) N-(4-chlorophenyl)sulfonylbenzenecarboximidothioate

(4-methylphenyl) N-(4-chlorophenyl)sulfonylbenzenecarboximidothioate (PubChem CID 2305333) has the molecular formula C20H16ClNO2S2 and a molecular weight of 401.94 g/mol. Its IUPAC name is (4-methylphenyl) N-(4-chlorophenyl)sulfonylbenzenecarboximidothioate.

Molecular Properties

Compound Name(4-methylphenyl) N-(4-chlorophenyl)sulfonylbenzenecarboximidothioate
PubChem CID2305333
Molecular FormulaC20H16ClNO2S2
Molecular Weight401.94 g/mol
Exact Mass401.03
IUPAC Name(4-methylphenyl) N-(4-chlorophenyl)sulfonylbenzenecarboximidothioate
SMILESCc1ccc(SC(=NS(=O)(=O)c2ccc(Cl)cc2)c2ccccc2)cc1
InChIInChI=1S/C20H16ClNO2S2/c1-15-7-11-18(12-8-15)25-20(16-5-3-2-4-6-16)22-26(23,24)19-13-9-17(21)10-14-19/h2-14H,1H3
InChIKeyZZXPUJBAUVDSRS-UHFFFAOYSA-N
XLogP5.58
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.94
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(4-chlorophenyl) (E)-N-(4-chlorophenyl)sulfonylbenzenecarboximidothioate
CID 6384363
phenyl N-(4-chlorophenyl)sulfonylbenzenecarboximidothioate
CID 2305334
methyl (Z)-N-(4-chlorophenyl)sulfonylbenzenecarboximidothioate
CID 5414602
methyl (E)-N-(4-methylphenyl)sulfonylbenzenecarboximidothioate
CID 5408818
(3-methylphenyl) (E)-N-(4-bromophenyl)sulfonylbenzenecarboximidothioate
CID 5436294
N-[1-(4-chlorophenyl)ethylidene]-4-methylbenzenesulfonamide
CID 74345526
(NE)-N-[(3-chlorophenyl)-phenylmethylidene]-4-methylbenzenesulfonamide
CID 134997731
N'-(4-chlorophenyl)sulfonylbenzenecarboximidamide
CID 555502
N-(2-chloro-1-phenylethylidene)-4-methylbenzenesulfonamide
CID 178184329
N'-(4-chlorophenyl)sulfonyl-N-(2-methylphenyl)benzenecarboximidamide
CID 2331143
N'-(4-methylphenyl)sulfonyl-N-[4-[(E)-N-(4-methylphenyl)sulfonyl-C-phenylcarbonimidoyl]iminocyclohexa-2,5-dien-1-ylidene]benzenecarboximidamide
CID 75408906
1-chloro-4-[(Z)-2-(4-chlorophenyl)sulfanyl-1-(4-chlorophenyl)sulfonyl-2-phenylethenyl]benzene
CID 56956585

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl) N-(4-chlorophenyl)sulfonylbenzenecarboximidothioate?
The IUPAC name of (4-methylphenyl) N-(4-chlorophenyl)sulfonylbenzenecarboximidothioate (CID 2305333) is (4-methylphenyl) N-(4-chlorophenyl)sulfonylbenzenecarboximidothioate.
What is the SMILES notation for (4-methylphenyl) N-(4-chlorophenyl)sulfonylbenzenecarboximidothioate?
The canonical SMILES for (4-methylphenyl) N-(4-chlorophenyl)sulfonylbenzenecarboximidothioate is Cc1ccc(SC(=NS(=O)(=O)c2ccc(Cl)cc2)c2ccccc2)cc1.
What is the InChIKey of (4-methylphenyl) N-(4-chlorophenyl)sulfonylbenzenecarboximidothioate?
The InChIKey is ZZXPUJBAUVDSRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClNO2S2/c1-15-7-11-18(12-8-15)25-20(16-5-3-2-4-6-16)22-26(23,24)19-13-9-17(21)10-14-19/h2-14H,1H3.
What are the key properties of (4-methylphenyl) N-(4-chlorophenyl)sulfonylbenzenecarboximidothioate?
(4-methylphenyl) N-(4-chlorophenyl)sulfonylbenzenecarboximidothioate has a molecular weight of 401.94 g/mol, XLogP of 5.58, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl) N-(4-chlorophenyl)sulfonylbenzenecarboximidothioate is sourced from PubChem (CID 2305333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).