(1R,2S,3S)-2-(4-methylphenyl)-3-methylsulfonylcyclopropane-1-carbothioamide

C12H15NO2S2 — CID 124857470

IUPAC(1R,2S,3S)-2-(4-methylphenyl)-3-methylsulfonylcyclopropane-1-carbothioamide
SMILESCc1ccc([C@@H]2[C@@H](C(N)=S)[C@H]2S(C)(=O)=O)cc1
InChIInChI=1S/C12H15NO2S2/c1-7-3-5-8(6-4-7)9-10(12(13)16)11(9)17(2,14)15/h3-6,9-11H,1-2H3,(H2,13,16)/t9-,10-,11+/m1/s1
InChIKeyCWCVUWDYUDWOFN-MXWKQRLJSA-N
MW269.39 g/mol
LogP1.41
Rot. Bonds3

About (1R,2S,3S)-2-(4-methylphenyl)-3-methylsulfonylcyclopropane-1-carbothioamide

(1R,2S,3S)-2-(4-methylphenyl)-3-methylsulfonylcyclopropane-1-carbothioamide (PubChem CID 124857470) has the molecular formula C12H15NO2S2 and a molecular weight of 269.39 g/mol. Its IUPAC name is (1R,2S,3S)-2-(4-methylphenyl)-3-methylsulfonylcyclopropane-1-carbothioamide.

Molecular Properties

Compound Name(1R,2S,3S)-2-(4-methylphenyl)-3-methylsulfonylcyclopropane-1-carbothioamide
PubChem CID124857470
Molecular FormulaC12H15NO2S2
Molecular Weight269.39 g/mol
Exact Mass269.05
IUPAC Name(1R,2S,3S)-2-(4-methylphenyl)-3-methylsulfonylcyclopropane-1-carbothioamide
SMILESCc1ccc([C@@H]2[C@@H](C(N)=S)[C@H]2S(C)(=O)=O)cc1
InChIInChI=1S/C12H15NO2S2/c1-7-3-5-8(6-4-7)9-10(12(13)16)11(9)17(2,14)15/h3-6,9-11H,1-2H3,(H2,13,16)/t9-,10-,11+/m1/s1
InChIKeyCWCVUWDYUDWOFN-MXWKQRLJSA-N
XLogP1.41
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.39
LogP ≤ 51.41
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

(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-carbothioamide
CID 124858872
2-(3-fluorophenyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carbothioamide
CID 102570935
(1R,2S,3S)-2-ethylsulfonyl-3-phenylcyclopropane-1-carbothioamide
CID 124859433
(1R,2S,3S)-2-(1,3-benzodioxol-5-yl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carbothioamide
CID 124745046
methanesulfonic acid;4-methylaniline
CID 175567140
[(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
cis-(1R,2S)-2-(4-methylphenyl)sulfonylcyclopropane-1-carbothioamide
CID 99999892
[methyl-[1-(4-methylphenyl)ethyl]-oxo-λ6-sulfanylidene]thiourea
CID 58206005
sulfuric acid;1,4-xylene
CID 18423372
dimethyl 2-(4-aminophenyl)-4-(4-methylphenyl)cyclobutane-1,3-dicarboxylate
CID 130368600

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3S)-2-(4-methylphenyl)-3-methylsulfonylcyclopropane-1-carbothioamide?
The IUPAC name of (1R,2S,3S)-2-(4-methylphenyl)-3-methylsulfonylcyclopropane-1-carbothioamide (CID 124857470) is (1R,2S,3S)-2-(4-methylphenyl)-3-methylsulfonylcyclopropane-1-carbothioamide.
What is the SMILES notation for (1R,2S,3S)-2-(4-methylphenyl)-3-methylsulfonylcyclopropane-1-carbothioamide?
The canonical SMILES for (1R,2S,3S)-2-(4-methylphenyl)-3-methylsulfonylcyclopropane-1-carbothioamide is Cc1ccc([C@@H]2[C@@H](C(N)=S)[C@H]2S(C)(=O)=O)cc1.
What is the InChIKey of (1R,2S,3S)-2-(4-methylphenyl)-3-methylsulfonylcyclopropane-1-carbothioamide?
The InChIKey is CWCVUWDYUDWOFN-MXWKQRLJSA-N. The full InChI is InChI=1S/C12H15NO2S2/c1-7-3-5-8(6-4-7)9-10(12(13)16)11(9)17(2,14)15/h3-6,9-11H,1-2H3,(H2,13,16)/t9-,10-,11+/m1/s1.
What are the key properties of (1R,2S,3S)-2-(4-methylphenyl)-3-methylsulfonylcyclopropane-1-carbothioamide?
(1R,2S,3S)-2-(4-methylphenyl)-3-methylsulfonylcyclopropane-1-carbothioamide has a molecular weight of 269.39 g/mol, XLogP of 1.41, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3S)-2-(4-methylphenyl)-3-methylsulfonylcyclopropane-1-carbothioamide is sourced from PubChem (CID 124857470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).