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

C13H17NO2S2 — CID 124858647

IUPAC(1S,2S,3S)-2-ethylsulfonyl-3-(4-methylphenyl)cyclopropane-1-carbothioamide
SMILESCCS(=O)(=O)[C@@H]1[C@@H](C(N)=S)[C@H]1c1ccc(C)cc1
InChIInChI=1S/C13H17NO2S2/c1-3-18(15,16)12-10(11(12)13(14)17)9-6-4-8(2)5-7-9/h4-7,10-12H,3H2,1-2H3,(H2,14,17)/t10-,11+,12+/m1/s1
InChIKeyQGDMFJLADQXIIX-WOPDTQHZSA-N
MW283.42 g/mol
LogP1.80
Rot. Bonds4

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

(1S,2S,3S)-2-ethylsulfonyl-3-(4-methylphenyl)cyclopropane-1-carbothioamide (PubChem CID 124858647) has the molecular formula C13H17NO2S2 and a molecular weight of 283.42 g/mol. Its IUPAC name is (1S,2S,3S)-2-ethylsulfonyl-3-(4-methylphenyl)cyclopropane-1-carbothioamide.

Molecular Properties

Compound Name(1S,2S,3S)-2-ethylsulfonyl-3-(4-methylphenyl)cyclopropane-1-carbothioamide
PubChem CID124858647
Molecular FormulaC13H17NO2S2
Molecular Weight283.42 g/mol
Exact Mass283.07
IUPAC Name(1S,2S,3S)-2-ethylsulfonyl-3-(4-methylphenyl)cyclopropane-1-carbothioamide
SMILESCCS(=O)(=O)[C@@H]1[C@@H](C(N)=S)[C@H]1c1ccc(C)cc1
InChIInChI=1S/C13H17NO2S2/c1-3-18(15,16)12-10(11(12)13(14)17)9-6-4-8(2)5-7-9/h4-7,10-12H,3H2,1-2H3,(H2,14,17)/t10-,11+,12+/m1/s1
InChIKeyQGDMFJLADQXIIX-WOPDTQHZSA-N
XLogP1.80
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.42
LogP ≤ 51.80
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-ethylsulfonyl-3-phenylcyclopropane-1-carbothioamide
CID 124859433
(1R,2S,3S)-2-(4-methylphenyl)-3-methylsulfonylcyclopropane-1-carbothioamide
CID 124857470
(1S,2S,3S)-2-(4-chlorophenyl)sulfonyl-3-(4-methylphenyl)cyclopropane-1-carbothioamide
CID 124858872
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
2-(4-ethylphenyl)-3-ethylsulfonylcyclopropan-1-amine
CID 102570488
(1R,2R,3S)-2-(4-chlorophenyl)-3-ethylsulfonylcyclopropan-1-amine
CID 124746241
[(1S,2S,3S)-2-(4-methylphenyl)-3-(4-methylphenyl)sulfonylcyclopropyl]methanamine
CID 124858189
[(1S,2S,3S)-2-(4-methylphenyl)-3-(4-methylphenyl)sulfonylcyclopropyl]methanol
CID 124858397
1-amino-2-ethylsulfonyl-3-(4-methylphenyl)cyclopropane-1-carboxylic acid
CID 102570565
(1S,2R,3R)-1-amino-2-ethylsulfonyl-3-(4-methylphenyl)cyclopropane-1-carboxylic acid
CID 124747172
(1R,2S,3S)-2-(1,3-benzodioxol-5-yl)-3-ethylsulfonylcyclopropane-1-carboxylic acid
CID 124744844

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3S)-2-ethylsulfonyl-3-(4-methylphenyl)cyclopropane-1-carbothioamide?
The IUPAC name of (1S,2S,3S)-2-ethylsulfonyl-3-(4-methylphenyl)cyclopropane-1-carbothioamide (CID 124858647) is (1S,2S,3S)-2-ethylsulfonyl-3-(4-methylphenyl)cyclopropane-1-carbothioamide.
What is the SMILES notation for (1S,2S,3S)-2-ethylsulfonyl-3-(4-methylphenyl)cyclopropane-1-carbothioamide?
The canonical SMILES for (1S,2S,3S)-2-ethylsulfonyl-3-(4-methylphenyl)cyclopropane-1-carbothioamide is CCS(=O)(=O)[C@@H]1[C@@H](C(N)=S)[C@H]1c1ccc(C)cc1.
What is the InChIKey of (1S,2S,3S)-2-ethylsulfonyl-3-(4-methylphenyl)cyclopropane-1-carbothioamide?
The InChIKey is QGDMFJLADQXIIX-WOPDTQHZSA-N. The full InChI is InChI=1S/C13H17NO2S2/c1-3-18(15,16)12-10(11(12)13(14)17)9-6-4-8(2)5-7-9/h4-7,10-12H,3H2,1-2H3,(H2,14,17)/t10-,11+,12+/m1/s1.
What are the key properties of (1S,2S,3S)-2-ethylsulfonyl-3-(4-methylphenyl)cyclopropane-1-carbothioamide?
(1S,2S,3S)-2-ethylsulfonyl-3-(4-methylphenyl)cyclopropane-1-carbothioamide has a molecular weight of 283.42 g/mol, XLogP of 1.80, 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-ethylsulfonyl-3-(4-methylphenyl)cyclopropane-1-carbothioamide is sourced from PubChem (CID 124858647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).