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

C15H20FNO3S2 — CID 124857274

IUPAC(1R,2R,3R)-1-(ethoxymethyl)-2-ethylsulfonyl-3-(3-fluorophenyl)cyclopropane-1-carbothioamide
SMILESCCOC[C@@]1(C(N)=S)[C@H](S(=O)(=O)CC)[C@@H]1c1cccc(F)c1
InChIInChI=1S/C15H20FNO3S2/c1-3-20-9-15(14(17)21)12(13(15)22(18,19)4-2)10-6-5-7-11(16)8-10/h5-8,12-13H,3-4,9H2,1-2H3,(H2,17,21)/t12-,13+,15-/m0/s1
InChIKeyBGVRUTQGUXDWCA-GUTXKFCHSA-N
MW345.46 g/mol
LogP2.04
Rot. Bonds7

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

(1R,2R,3R)-1-(ethoxymethyl)-2-ethylsulfonyl-3-(3-fluorophenyl)cyclopropane-1-carbothioamide (PubChem CID 124857274) has the molecular formula C15H20FNO3S2 and a molecular weight of 345.46 g/mol. Its IUPAC name is (1R,2R,3R)-1-(ethoxymethyl)-2-ethylsulfonyl-3-(3-fluorophenyl)cyclopropane-1-carbothioamide.

Molecular Properties

Compound Name(1R,2R,3R)-1-(ethoxymethyl)-2-ethylsulfonyl-3-(3-fluorophenyl)cyclopropane-1-carbothioamide
PubChem CID124857274
Molecular FormulaC15H20FNO3S2
Molecular Weight345.46 g/mol
Exact Mass345.09
IUPAC Name(1R,2R,3R)-1-(ethoxymethyl)-2-ethylsulfonyl-3-(3-fluorophenyl)cyclopropane-1-carbothioamide
SMILESCCOC[C@@]1(C(N)=S)[C@H](S(=O)(=O)CC)[C@@H]1c1cccc(F)c1
InChIInChI=1S/C15H20FNO3S2/c1-3-20-9-15(14(17)21)12(13(15)22(18,19)4-2)10-6-5-7-11(16)8-10/h5-8,12-13H,3-4,9H2,1-2H3,(H2,17,21)/t12-,13+,15-/m0/s1
InChIKeyBGVRUTQGUXDWCA-GUTXKFCHSA-N
XLogP2.04
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.46
LogP ≤ 52.04
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

(1R,2S,3R)-2-(3-fluorophenyl)-1-(methoxymethyl)-3-methylsulfonylcyclopropane-1-carbothioamide
CID 124747544
(1R,2S,3R)-2-(3-chlorophenyl)-1-(ethoxymethyl)-3-methylsulfonylcyclopropane-1-carbothioamide
CID 124744651
2-(1,3-benzodioxol-5-yl)-1-(ethoxymethyl)-3-ethylsulfonylcyclopropane-1-carbothioamide
CID 102569470
2-(benzenesulfonyl)-3-(3-fluorophenyl)-1-(methoxymethyl)cyclopropane-1-carbothioamide
CID 102570818
(1R,2R,3R)-2-(1,3-benzodioxol-5-yl)-1-(ethoxymethyl)-3-ethylsulfonylcyclopropane-1-carbothioamide
CID 124746357
1-(aminomethyl)-2-ethylsulfonyl-3-(3-fluorophenyl)cyclopropane-1-carboxylic acid
CID 102570853
(1R,2R,3S)-2-ethylsulfonyl-1-(methoxymethyl)-3-phenylcyclopropane-1-carbothioamide
CID 124748648
(1R,2R,3R)-2-(benzenesulfonyl)-1-(ethoxymethyl)-3-(4-fluorophenyl)cyclopropane-1-carbothioamide
CID 124747670
2-ethylsulfonyl-3-(3-fluorophenyl)-1-(methoxymethyl)cyclopropan-1-amine
CID 102570754
(1R,2S,3R)-2-(4-bromophenyl)-1-(ethoxymethyl)-3-methylsulfonylcyclopropane-1-carbothioamide
CID 124857733
(1R,2R,3R)-2-(benzenesulfonyl)-3-(1,3-benzodioxol-5-yl)-1-(ethoxymethyl)cyclopropane-1-carbothioamide
CID 124748770
2-(4-chlorophenyl)sulfonyl-1-(ethoxymethyl)-3-(3-fluorophenyl)cyclopropan-1-amine
CID 102568833

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3R)-1-(ethoxymethyl)-2-ethylsulfonyl-3-(3-fluorophenyl)cyclopropane-1-carbothioamide?
The IUPAC name of (1R,2R,3R)-1-(ethoxymethyl)-2-ethylsulfonyl-3-(3-fluorophenyl)cyclopropane-1-carbothioamide (CID 124857274) is (1R,2R,3R)-1-(ethoxymethyl)-2-ethylsulfonyl-3-(3-fluorophenyl)cyclopropane-1-carbothioamide.
What is the SMILES notation for (1R,2R,3R)-1-(ethoxymethyl)-2-ethylsulfonyl-3-(3-fluorophenyl)cyclopropane-1-carbothioamide?
The canonical SMILES for (1R,2R,3R)-1-(ethoxymethyl)-2-ethylsulfonyl-3-(3-fluorophenyl)cyclopropane-1-carbothioamide is CCOC[C@@]1(C(N)=S)[C@H](S(=O)(=O)CC)[C@@H]1c1cccc(F)c1.
What is the InChIKey of (1R,2R,3R)-1-(ethoxymethyl)-2-ethylsulfonyl-3-(3-fluorophenyl)cyclopropane-1-carbothioamide?
The InChIKey is BGVRUTQGUXDWCA-GUTXKFCHSA-N. The full InChI is InChI=1S/C15H20FNO3S2/c1-3-20-9-15(14(17)21)12(13(15)22(18,19)4-2)10-6-5-7-11(16)8-10/h5-8,12-13H,3-4,9H2,1-2H3,(H2,17,21)/t12-,13+,15-/m0/s1.
What are the key properties of (1R,2R,3R)-1-(ethoxymethyl)-2-ethylsulfonyl-3-(3-fluorophenyl)cyclopropane-1-carbothioamide?
(1R,2R,3R)-1-(ethoxymethyl)-2-ethylsulfonyl-3-(3-fluorophenyl)cyclopropane-1-carbothioamide has a molecular weight of 345.46 g/mol, XLogP of 2.04, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3R)-1-(ethoxymethyl)-2-ethylsulfonyl-3-(3-fluorophenyl)cyclopropane-1-carbothioamide is sourced from PubChem (CID 124857274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).