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

C14H18BrNO3S2 — CID 124857733

IUPAC(1R,2S,3R)-2-(4-bromophenyl)-1-(ethoxymethyl)-3-methylsulfonylcyclopropane-1-carbothioamide
SMILESCCOC[C@]1(C(N)=S)[C@H](c2ccc(Br)cc2)[C@H]1S(C)(=O)=O
InChIInChI=1S/C14H18BrNO3S2/c1-3-19-8-14(13(16)20)11(12(14)21(2,17)18)9-4-6-10(15)7-5-9/h4-7,11-12H,3,8H2,1-2H3,(H2,16,20)/t11-,12-,14+/m1/s1
InChIKeyHCKOKAHFVPPYOO-BZPMIXESSA-N
MW392.34 g/mol
LogP2.27
Rot. Bonds6

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

(1R,2S,3R)-2-(4-bromophenyl)-1-(ethoxymethyl)-3-methylsulfonylcyclopropane-1-carbothioamide (PubChem CID 124857733) has the molecular formula C14H18BrNO3S2 and a molecular weight of 392.34 g/mol. Its IUPAC name is (1R,2S,3R)-2-(4-bromophenyl)-1-(ethoxymethyl)-3-methylsulfonylcyclopropane-1-carbothioamide.

Molecular Properties

Compound Name(1R,2S,3R)-2-(4-bromophenyl)-1-(ethoxymethyl)-3-methylsulfonylcyclopropane-1-carbothioamide
PubChem CID124857733
Molecular FormulaC14H18BrNO3S2
Molecular Weight392.34 g/mol
Exact Mass390.99
IUPAC Name(1R,2S,3R)-2-(4-bromophenyl)-1-(ethoxymethyl)-3-methylsulfonylcyclopropane-1-carbothioamide
SMILESCCOC[C@]1(C(N)=S)[C@H](c2ccc(Br)cc2)[C@H]1S(C)(=O)=O
InChIInChI=1S/C14H18BrNO3S2/c1-3-19-8-14(13(16)20)11(12(14)21(2,17)18)9-4-6-10(15)7-5-9/h4-7,11-12H,3,8H2,1-2H3,(H2,16,20)/t11-,12-,14+/m1/s1
InChIKeyHCKOKAHFVPPYOO-BZPMIXESSA-N
XLogP2.27
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.34
LogP ≤ 52.27
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-chlorophenyl)-1-(ethoxymethyl)-3-methylsulfonylcyclopropane-1-carbothioamide
CID 124744651
2-(4-bromophenyl)-1-(ethoxymethyl)-3-methylsulfonylcyclopropan-1-amine
CID 102569606
(1R,2R,3R)-2-(benzenesulfonyl)-1-(ethoxymethyl)-3-(4-fluorophenyl)cyclopropane-1-carbothioamide
CID 124747670
(1R,2R,3R)-1-(ethoxymethyl)-2-ethylsulfonyl-3-(3-fluorophenyl)cyclopropane-1-carbothioamide
CID 124857274
(1R,2R,3R)-2-(1,3-benzodioxol-5-yl)-1-(ethoxymethyl)-3-ethylsulfonylcyclopropane-1-carbothioamide
CID 124746357
2-(1,3-benzodioxol-5-yl)-1-(ethoxymethyl)-3-ethylsulfonylcyclopropane-1-carbothioamide
CID 102569470
(1S,2R,3R)-1-(aminomethyl)-2-(4-bromophenyl)-3-methylsulfonylcyclopropane-1-carboxylic acid
CID 124859197
ethyl 1-amino-2-(4-bromophenyl)-3-methylsulfonylcyclopropane-1-carboxylate
CID 102569589
(1R,2R,3S)-2-ethylsulfonyl-1-(methoxymethyl)-3-phenylcyclopropane-1-carbothioamide
CID 124748648
(1R,2S,3R)-2-(3-fluorophenyl)-1-(methoxymethyl)-3-methylsulfonylcyclopropane-1-carbothioamide
CID 124747544
ethyl 1-amino-2-(4-bromophenyl)-3-ethylsulfonylcyclopropane-1-carboxylate
CID 102569624
2-(4-chlorophenyl)-3-(4-chlorophenyl)sulfonyl-1-(methoxymethyl)cyclopropane-1-carbothioamide
CID 102570874

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R)-2-(4-bromophenyl)-1-(ethoxymethyl)-3-methylsulfonylcyclopropane-1-carbothioamide?
The IUPAC name of (1R,2S,3R)-2-(4-bromophenyl)-1-(ethoxymethyl)-3-methylsulfonylcyclopropane-1-carbothioamide (CID 124857733) is (1R,2S,3R)-2-(4-bromophenyl)-1-(ethoxymethyl)-3-methylsulfonylcyclopropane-1-carbothioamide.
What is the SMILES notation for (1R,2S,3R)-2-(4-bromophenyl)-1-(ethoxymethyl)-3-methylsulfonylcyclopropane-1-carbothioamide?
The canonical SMILES for (1R,2S,3R)-2-(4-bromophenyl)-1-(ethoxymethyl)-3-methylsulfonylcyclopropane-1-carbothioamide is CCOC[C@]1(C(N)=S)[C@H](c2ccc(Br)cc2)[C@H]1S(C)(=O)=O.
What is the InChIKey of (1R,2S,3R)-2-(4-bromophenyl)-1-(ethoxymethyl)-3-methylsulfonylcyclopropane-1-carbothioamide?
The InChIKey is HCKOKAHFVPPYOO-BZPMIXESSA-N. The full InChI is InChI=1S/C14H18BrNO3S2/c1-3-19-8-14(13(16)20)11(12(14)21(2,17)18)9-4-6-10(15)7-5-9/h4-7,11-12H,3,8H2,1-2H3,(H2,16,20)/t11-,12-,14+/m1/s1.
What are the key properties of (1R,2S,3R)-2-(4-bromophenyl)-1-(ethoxymethyl)-3-methylsulfonylcyclopropane-1-carbothioamide?
(1R,2S,3R)-2-(4-bromophenyl)-1-(ethoxymethyl)-3-methylsulfonylcyclopropane-1-carbothioamide has a molecular weight of 392.34 g/mol, XLogP of 2.27, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R)-2-(4-bromophenyl)-1-(ethoxymethyl)-3-methylsulfonylcyclopropane-1-carbothioamide is sourced from PubChem (CID 124857733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).