(1S,2S,3S)-2-(4-chlorophenyl)sulfonyl-3-(4-methylphenyl)cyclopropane-1-carbothioamide

C17H16ClNO2S2 — CID 124858872

IUPAC(1S,2S,3S)-2-(4-chlorophenyl)sulfonyl-3-(4-methylphenyl)cyclopropane-1-carbothioamide
SMILESCc1ccc([C@@H]2[C@H](C(N)=S)[C@H]2S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C17H16ClNO2S2/c1-10-2-4-11(5-3-10)14-15(17(19)22)16(14)23(20,21)13-8-6-12(18)7-9-13/h2-9,14-16H,1H3,(H2,19,22)/t14-,15+,16+/m1/s1
InChIKeySIMHAXWYCPSEJQ-PMPSAXMXSA-N
MW365.91 g/mol
LogP3.49
Rot. Bonds4

About (1S,2S,3S)-2-(4-chlorophenyl)sulfonyl-3-(4-methylphenyl)cyclopropane-1-carbothioamide

(1S,2S,3S)-2-(4-chlorophenyl)sulfonyl-3-(4-methylphenyl)cyclopropane-1-carbothioamide (PubChem CID 124858872) has the molecular formula C17H16ClNO2S2 and a molecular weight of 365.91 g/mol. Its IUPAC name is (1S,2S,3S)-2-(4-chlorophenyl)sulfonyl-3-(4-methylphenyl)cyclopropane-1-carbothioamide.

Molecular Properties

Compound Name(1S,2S,3S)-2-(4-chlorophenyl)sulfonyl-3-(4-methylphenyl)cyclopropane-1-carbothioamide
PubChem CID124858872
Molecular FormulaC17H16ClNO2S2
Molecular Weight365.91 g/mol
Exact Mass365.03
IUPAC Name(1S,2S,3S)-2-(4-chlorophenyl)sulfonyl-3-(4-methylphenyl)cyclopropane-1-carbothioamide
SMILESCc1ccc([C@@H]2[C@H](C(N)=S)[C@H]2S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C17H16ClNO2S2/c1-10-2-4-11(5-3-10)14-15(17(19)22)16(14)23(20,21)13-8-6-12(18)7-9-13/h2-9,14-16H,1H3,(H2,19,22)/t14-,15+,16+/m1/s1
InChIKeySIMHAXWYCPSEJQ-PMPSAXMXSA-N
XLogP3.49
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.91
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1R,2S,3S)-2-(4-methylphenyl)-3-methylsulfonylcyclopropane-1-carbothioamide
CID 124857470
(1S,2S,3S)-2-(4-chlorophenyl)sulfonyl-3-(3-fluorophenyl)cyclopropane-1-carbothioamide
CID 99996969
2-(3-fluorophenyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carbothioamide
CID 102570935
(1R,2S,3S)-2-(1,3-benzodioxol-5-yl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carbothioamide
CID 124745046
[(1R,2S,3S)-2-(4-chlorophenyl)sulfonyl-3-(4-methylphenyl)cyclopropyl]methanol
CID 124858614
(1S,2S,3S)-2-ethylsulfonyl-3-(4-methylphenyl)cyclopropane-1-carbothioamide
CID 124858647
(1S,2S,3S)-2-(4-chlorophenyl)sulfonyl-3-(4-methylphenyl)cyclopropane-1-carbaldehyde
CID 124858670
(1S,2S,3S)-2-(4-chlorophenyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carbaldehyde
CID 124745935
2-(4-chlorophenyl)-3-(4-chlorophenyl)sulfonylcyclopropan-1-amine
CID 102570777
[(1S,2S,3S)-2-(4-methylphenyl)-3-(4-methylphenyl)sulfonylcyclopropyl]methanol
CID 124858397
[(1S,2S,3S)-2-(4-methylphenyl)-3-(4-methylphenyl)sulfonylcyclopropyl]methanamine
CID 124858189
[(1R,2R,3S)-1-amino-2-(4-chlorophenyl)sulfonyl-3-(4-methylphenyl)cyclopropyl]methanol
CID 124859398

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3S)-2-(4-chlorophenyl)sulfonyl-3-(4-methylphenyl)cyclopropane-1-carbothioamide?
The IUPAC name of (1S,2S,3S)-2-(4-chlorophenyl)sulfonyl-3-(4-methylphenyl)cyclopropane-1-carbothioamide (CID 124858872) is (1S,2S,3S)-2-(4-chlorophenyl)sulfonyl-3-(4-methylphenyl)cyclopropane-1-carbothioamide.
What is the SMILES notation for (1S,2S,3S)-2-(4-chlorophenyl)sulfonyl-3-(4-methylphenyl)cyclopropane-1-carbothioamide?
The canonical SMILES for (1S,2S,3S)-2-(4-chlorophenyl)sulfonyl-3-(4-methylphenyl)cyclopropane-1-carbothioamide is Cc1ccc([C@@H]2[C@H](C(N)=S)[C@H]2S(=O)(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of (1S,2S,3S)-2-(4-chlorophenyl)sulfonyl-3-(4-methylphenyl)cyclopropane-1-carbothioamide?
The InChIKey is SIMHAXWYCPSEJQ-PMPSAXMXSA-N. The full InChI is InChI=1S/C17H16ClNO2S2/c1-10-2-4-11(5-3-10)14-15(17(19)22)16(14)23(20,21)13-8-6-12(18)7-9-13/h2-9,14-16H,1H3,(H2,19,22)/t14-,15+,16+/m1/s1.
What are the key properties of (1S,2S,3S)-2-(4-chlorophenyl)sulfonyl-3-(4-methylphenyl)cyclopropane-1-carbothioamide?
(1S,2S,3S)-2-(4-chlorophenyl)sulfonyl-3-(4-methylphenyl)cyclopropane-1-carbothioamide has a molecular weight of 365.91 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3S)-2-(4-chlorophenyl)sulfonyl-3-(4-methylphenyl)cyclopropane-1-carbothioamide is sourced from PubChem (CID 124858872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).