(1R,2R,3R)-2-(benzenesulfonyl)-1-(ethoxymethyl)-3-(4-fluorophenyl)cyclopropane-1-carbothioamide

C19H20FNO3S2 — CID 124747670

IUPAC(1R,2R,3R)-2-(benzenesulfonyl)-1-(ethoxymethyl)-3-(4-fluorophenyl)cyclopropane-1-carbothioamide
SMILESCCOC[C@@]1(C(N)=S)[C@H](S(=O)(=O)c2ccccc2)[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C19H20FNO3S2/c1-2-24-12-19(18(21)25)16(13-8-10-14(20)11-9-13)17(19)26(22,23)15-6-4-3-5-7-15/h3-11,16-17H,2,12H2,1H3,(H2,21,25)/t16-,17+,19-/m0/s1
InChIKeyUFYMSYOKFGVYGB-SCTDSRPQSA-N
MW393.51 g/mol
LogP3.07
Rot. Bonds7

About (1R,2R,3R)-2-(benzenesulfonyl)-1-(ethoxymethyl)-3-(4-fluorophenyl)cyclopropane-1-carbothioamide

(1R,2R,3R)-2-(benzenesulfonyl)-1-(ethoxymethyl)-3-(4-fluorophenyl)cyclopropane-1-carbothioamide (PubChem CID 124747670) has the molecular formula C19H20FNO3S2 and a molecular weight of 393.51 g/mol. Its IUPAC name is (1R,2R,3R)-2-(benzenesulfonyl)-1-(ethoxymethyl)-3-(4-fluorophenyl)cyclopropane-1-carbothioamide.

Molecular Properties

Compound Name(1R,2R,3R)-2-(benzenesulfonyl)-1-(ethoxymethyl)-3-(4-fluorophenyl)cyclopropane-1-carbothioamide
PubChem CID124747670
Molecular FormulaC19H20FNO3S2
Molecular Weight393.51 g/mol
Exact Mass393.09
IUPAC Name(1R,2R,3R)-2-(benzenesulfonyl)-1-(ethoxymethyl)-3-(4-fluorophenyl)cyclopropane-1-carbothioamide
SMILESCCOC[C@@]1(C(N)=S)[C@H](S(=O)(=O)c2ccccc2)[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C19H20FNO3S2/c1-2-24-12-19(18(21)25)16(13-8-10-14(20)11-9-13)17(19)26(22,23)15-6-4-3-5-7-15/h3-11,16-17H,2,12H2,1H3,(H2,21,25)/t16-,17+,19-/m0/s1
InChIKeyUFYMSYOKFGVYGB-SCTDSRPQSA-N
XLogP3.07
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.51
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,3R)-2-(benzenesulfonyl)-1-(ethoxymethyl)-3-(4-fluorophenyl)cyclopropane-1-carbothioamide?
The IUPAC name of (1R,2R,3R)-2-(benzenesulfonyl)-1-(ethoxymethyl)-3-(4-fluorophenyl)cyclopropane-1-carbothioamide (CID 124747670) is (1R,2R,3R)-2-(benzenesulfonyl)-1-(ethoxymethyl)-3-(4-fluorophenyl)cyclopropane-1-carbothioamide.
What is the SMILES notation for (1R,2R,3R)-2-(benzenesulfonyl)-1-(ethoxymethyl)-3-(4-fluorophenyl)cyclopropane-1-carbothioamide?
The canonical SMILES for (1R,2R,3R)-2-(benzenesulfonyl)-1-(ethoxymethyl)-3-(4-fluorophenyl)cyclopropane-1-carbothioamide is CCOC[C@@]1(C(N)=S)[C@H](S(=O)(=O)c2ccccc2)[C@@H]1c1ccc(F)cc1.
What is the InChIKey of (1R,2R,3R)-2-(benzenesulfonyl)-1-(ethoxymethyl)-3-(4-fluorophenyl)cyclopropane-1-carbothioamide?
The InChIKey is UFYMSYOKFGVYGB-SCTDSRPQSA-N. The full InChI is InChI=1S/C19H20FNO3S2/c1-2-24-12-19(18(21)25)16(13-8-10-14(20)11-9-13)17(19)26(22,23)15-6-4-3-5-7-15/h3-11,16-17H,2,12H2,1H3,(H2,21,25)/t16-,17+,19-/m0/s1.
What are the key properties of (1R,2R,3R)-2-(benzenesulfonyl)-1-(ethoxymethyl)-3-(4-fluorophenyl)cyclopropane-1-carbothioamide?
(1R,2R,3R)-2-(benzenesulfonyl)-1-(ethoxymethyl)-3-(4-fluorophenyl)cyclopropane-1-carbothioamide has a molecular weight of 393.51 g/mol, XLogP of 3.07, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3R)-2-(benzenesulfonyl)-1-(ethoxymethyl)-3-(4-fluorophenyl)cyclopropane-1-carbothioamide is sourced from PubChem (CID 124747670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).