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

C16H13ClFNO2S2 — CID 99996969

IUPAC(1S,2S,3S)-2-(4-chlorophenyl)sulfonyl-3-(3-fluorophenyl)cyclopropane-1-carbothioamide
SMILESNC(=S)[C@H]1[C@@H](c2cccc(F)c2)[C@@H]1S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C16H13ClFNO2S2/c17-10-4-6-12(7-5-10)23(20,21)15-13(14(15)16(19)22)9-2-1-3-11(18)8-9/h1-8,13-15H,(H2,19,22)/t13-,14+,15+/m1/s1
InChIKeyZDLFVWWVJWZRAZ-ILXRZTDVSA-N
MW369.87 g/mol
LogP3.32
Rot. Bonds4

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

(1S,2S,3S)-2-(4-chlorophenyl)sulfonyl-3-(3-fluorophenyl)cyclopropane-1-carbothioamide (PubChem CID 99996969) has the molecular formula C16H13ClFNO2S2 and a molecular weight of 369.87 g/mol. Its IUPAC name is (1S,2S,3S)-2-(4-chlorophenyl)sulfonyl-3-(3-fluorophenyl)cyclopropane-1-carbothioamide.

Molecular Properties

Compound Name(1S,2S,3S)-2-(4-chlorophenyl)sulfonyl-3-(3-fluorophenyl)cyclopropane-1-carbothioamide
PubChem CID99996969
Molecular FormulaC16H13ClFNO2S2
Molecular Weight369.87 g/mol
Exact Mass369.01
IUPAC Name(1S,2S,3S)-2-(4-chlorophenyl)sulfonyl-3-(3-fluorophenyl)cyclopropane-1-carbothioamide
SMILESNC(=S)[C@H]1[C@@H](c2cccc(F)c2)[C@@H]1S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C16H13ClFNO2S2/c17-10-4-6-12(7-5-10)23(20,21)15-13(14(15)16(19)22)9-2-1-3-11(18)8-9/h1-8,13-15H,(H2,19,22)/t13-,14+,15+/m1/s1
InChIKeyZDLFVWWVJWZRAZ-ILXRZTDVSA-N
XLogP3.32
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.87
LogP ≤ 53.32
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

2-(3-fluorophenyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carbothioamide
CID 102570935
(1R,2R,3S)-2-(4-chlorophenyl)sulfonyl-3-(3-fluorophenyl)cyclopropan-1-amine
CID 124744999
(1S,2S,3S)-2-(4-chlorophenyl)sulfonyl-3-(4-methylphenyl)cyclopropane-1-carbothioamide
CID 124858872
2-(3-fluorophenyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carboxylic acid
CID 102570368
(1R,2R,3R)-2-(benzenesulfonyl)-3-(3-fluorophenyl)cyclopropan-1-amine
CID 124858604
(1R,2R,3S)-2-(benzenesulfonyl)-3-(3-fluorophenyl)cyclopropan-1-amine
CID 124858605
(1S,2R,3S)-2-(benzenesulfonyl)-3-(3-chlorophenyl)cyclopropane-1-carboxylic acid
CID 124858625
(1R,2R,3S)-1-amino-2-(4-chlorophenyl)sulfonyl-3-(3-fluorophenyl)cyclopropane-1-carbonitrile
CID 124748637
(1R,2R,3S)-2-(4-chlorophenyl)sulfonyl-3-(3-fluorophenyl)-1-(hydroxymethyl)cyclopropane-1-carboxylic acid
CID 124746559
diethyl 2-(4-chlorophenyl)sulfonyl-3-(3-fluorophenyl)cyclopropane-1,1-dicarboxylate
CID 102570328
(1R,2S,3S)-2-(1,3-benzodioxol-5-yl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carbothioamide
CID 124745046
ethyl (1R,2R,3R)-1-amino-2-(4-chlorophenyl)sulfonyl-3-(3-fluorophenyl)cyclopropane-1-carboxylate
CID 124745073

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3S)-2-(4-chlorophenyl)sulfonyl-3-(3-fluorophenyl)cyclopropane-1-carbothioamide?
The IUPAC name of (1S,2S,3S)-2-(4-chlorophenyl)sulfonyl-3-(3-fluorophenyl)cyclopropane-1-carbothioamide (CID 99996969) is (1S,2S,3S)-2-(4-chlorophenyl)sulfonyl-3-(3-fluorophenyl)cyclopropane-1-carbothioamide.
What is the SMILES notation for (1S,2S,3S)-2-(4-chlorophenyl)sulfonyl-3-(3-fluorophenyl)cyclopropane-1-carbothioamide?
The canonical SMILES for (1S,2S,3S)-2-(4-chlorophenyl)sulfonyl-3-(3-fluorophenyl)cyclopropane-1-carbothioamide is NC(=S)[C@H]1[C@@H](c2cccc(F)c2)[C@@H]1S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of (1S,2S,3S)-2-(4-chlorophenyl)sulfonyl-3-(3-fluorophenyl)cyclopropane-1-carbothioamide?
The InChIKey is ZDLFVWWVJWZRAZ-ILXRZTDVSA-N. The full InChI is InChI=1S/C16H13ClFNO2S2/c17-10-4-6-12(7-5-10)23(20,21)15-13(14(15)16(19)22)9-2-1-3-11(18)8-9/h1-8,13-15H,(H2,19,22)/t13-,14+,15+/m1/s1.
What are the key properties of (1S,2S,3S)-2-(4-chlorophenyl)sulfonyl-3-(3-fluorophenyl)cyclopropane-1-carbothioamide?
(1S,2S,3S)-2-(4-chlorophenyl)sulfonyl-3-(3-fluorophenyl)cyclopropane-1-carbothioamide has a molecular weight of 369.87 g/mol, XLogP of 3.32, 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-(3-fluorophenyl)cyclopropane-1-carbothioamide is sourced from PubChem (CID 99996969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).