(1R,2R,3R)-2-(4-fluorophenyl)-1-(methoxymethyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carbothioamide

C19H20FNO3S2 — CID 124858487

IUPAC(1R,2R,3R)-2-(4-fluorophenyl)-1-(methoxymethyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carbothioamide
SMILESCOC[C@@]1(C(N)=S)[C@H](S(=O)(=O)c2ccc(C)cc2)[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C19H20FNO3S2/c1-12-3-9-15(10-4-12)26(22,23)17-16(13-5-7-14(20)8-6-13)19(17,11-24-2)18(21)25/h3-10,16-17H,11H2,1-2H3,(H2,21,25)/t16-,17+,19-/m0/s1
InChIKeyOZMAUZVDXVMFMQ-SCTDSRPQSA-N
MW393.51 g/mol
LogP2.99
Rot. Bonds6

About (1R,2R,3R)-2-(4-fluorophenyl)-1-(methoxymethyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carbothioamide

(1R,2R,3R)-2-(4-fluorophenyl)-1-(methoxymethyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carbothioamide (PubChem CID 124858487) has the molecular formula C19H20FNO3S2 and a molecular weight of 393.51 g/mol. Its IUPAC name is (1R,2R,3R)-2-(4-fluorophenyl)-1-(methoxymethyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carbothioamide.

Molecular Properties

Compound Name(1R,2R,3R)-2-(4-fluorophenyl)-1-(methoxymethyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carbothioamide
PubChem CID124858487
Molecular FormulaC19H20FNO3S2
Molecular Weight393.51 g/mol
Exact Mass393.09
IUPAC Name(1R,2R,3R)-2-(4-fluorophenyl)-1-(methoxymethyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carbothioamide
SMILESCOC[C@@]1(C(N)=S)[C@H](S(=O)(=O)c2ccc(C)cc2)[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C19H20FNO3S2/c1-12-3-9-15(10-4-12)26(22,23)17-16(13-5-7-14(20)8-6-13)19(17,11-24-2)18(21)25/h3-10,16-17H,11H2,1-2H3,(H2,21,25)/t16-,17+,19-/m0/s1
InChIKeyOZMAUZVDXVMFMQ-SCTDSRPQSA-N
XLogP2.99
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.51
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-chlorophenyl)-3-(4-chlorophenyl)sulfonyl-1-(methoxymethyl)cyclopropane-1-carbothioamide
CID 102570874
(1R,2R,3R)-2-(4-fluorophenyl)-1-(methoxymethyl)-3-(4-methylphenyl)sulfonylcyclopropan-1-amine
CID 124857309
(1R,2R,3S)-2-(benzenesulfonyl)-3-(4-chlorophenyl)-1-(methoxymethyl)cyclopropane-1-carbothioamide
CID 124744716
(1R,2R,3R)-2-(benzenesulfonyl)-1-(ethoxymethyl)-3-(4-fluorophenyl)cyclopropane-1-carbothioamide
CID 124747670
2-(benzenesulfonyl)-3-(3-fluorophenyl)-1-(methoxymethyl)cyclopropane-1-carbothioamide
CID 102570818
(1S,2R,3R)-2-(benzenesulfonyl)-1-(methoxymethyl)-3-(4-methylphenyl)cyclopropane-1-carboxylic acid
CID 124746714
1-(methoxymethyl)-2-(4-methoxyphenyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carboxylic acid
CID 102569358
(1R,2R,3R)-2-(1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)sulfonyl-1-(methoxymethyl)cyclopropane-1-carbothioamide
CID 124858266
(1R,2R,3R)-2-(4-chlorophenyl)sulfonyl-1-(ethoxymethyl)-3-(4-methoxyphenyl)cyclopropane-1-carbothioamide
CID 124748806
2-(4-bromophenyl)-1-(methoxymethyl)-3-(4-methylphenyl)sulfonylcyclopropan-1-amine
CID 102569710
(1R,2S,3R)-2-(3-fluorophenyl)-1-(methoxymethyl)-3-methylsulfonylcyclopropane-1-carbothioamide
CID 124747544
(1R,2R,3S)-2-ethylsulfonyl-1-(methoxymethyl)-3-phenylcyclopropane-1-carbothioamide
CID 124748648

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3R)-2-(4-fluorophenyl)-1-(methoxymethyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carbothioamide?
The IUPAC name of (1R,2R,3R)-2-(4-fluorophenyl)-1-(methoxymethyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carbothioamide (CID 124858487) is (1R,2R,3R)-2-(4-fluorophenyl)-1-(methoxymethyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carbothioamide.
What is the SMILES notation for (1R,2R,3R)-2-(4-fluorophenyl)-1-(methoxymethyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carbothioamide?
The canonical SMILES for (1R,2R,3R)-2-(4-fluorophenyl)-1-(methoxymethyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carbothioamide is COC[C@@]1(C(N)=S)[C@H](S(=O)(=O)c2ccc(C)cc2)[C@@H]1c1ccc(F)cc1.
What is the InChIKey of (1R,2R,3R)-2-(4-fluorophenyl)-1-(methoxymethyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carbothioamide?
The InChIKey is OZMAUZVDXVMFMQ-SCTDSRPQSA-N. The full InChI is InChI=1S/C19H20FNO3S2/c1-12-3-9-15(10-4-12)26(22,23)17-16(13-5-7-14(20)8-6-13)19(17,11-24-2)18(21)25/h3-10,16-17H,11H2,1-2H3,(H2,21,25)/t16-,17+,19-/m0/s1.
What are the key properties of (1R,2R,3R)-2-(4-fluorophenyl)-1-(methoxymethyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carbothioamide?
(1R,2R,3R)-2-(4-fluorophenyl)-1-(methoxymethyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carbothioamide has a molecular weight of 393.51 g/mol, XLogP of 2.99, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3R)-2-(4-fluorophenyl)-1-(methoxymethyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carbothioamide is sourced from PubChem (CID 124858487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).