2-(benzenesulfonyl)-3-(3-fluorophenyl)-1-(methoxymethyl)cyclopropane-1-carbothioamide

C18H18FNO3S2 — CID 102570818

IUPAC2-(benzenesulfonyl)-3-(3-fluorophenyl)-1-(methoxymethyl)cyclopropane-1-carbothioamide
SMILESCOCC1(C(N)=S)C(c2cccc(F)c2)C1S(=O)(=O)c1ccccc1
InChIInChI=1S/C18H18FNO3S2/c1-23-11-18(17(20)24)15(12-6-5-7-13(19)10-12)16(18)25(21,22)14-8-3-2-4-9-14/h2-10,15-16H,11H2,1H3,(H2,20,24)
InChIKeyBHZVPGZYJAABEH-UHFFFAOYSA-N
MW379.48 g/mol
LogP2.68
Rot. Bonds6

About 2-(benzenesulfonyl)-3-(3-fluorophenyl)-1-(methoxymethyl)cyclopropane-1-carbothioamide

2-(benzenesulfonyl)-3-(3-fluorophenyl)-1-(methoxymethyl)cyclopropane-1-carbothioamide (PubChem CID 102570818) has the molecular formula C18H18FNO3S2 and a molecular weight of 379.48 g/mol. Its IUPAC name is 2-(benzenesulfonyl)-3-(3-fluorophenyl)-1-(methoxymethyl)cyclopropane-1-carbothioamide.

Molecular Properties

Compound Name2-(benzenesulfonyl)-3-(3-fluorophenyl)-1-(methoxymethyl)cyclopropane-1-carbothioamide
PubChem CID102570818
Molecular FormulaC18H18FNO3S2
Molecular Weight379.48 g/mol
Exact Mass379.07
IUPAC Name2-(benzenesulfonyl)-3-(3-fluorophenyl)-1-(methoxymethyl)cyclopropane-1-carbothioamide
SMILESCOCC1(C(N)=S)C(c2cccc(F)c2)C1S(=O)(=O)c1ccccc1
InChIInChI=1S/C18H18FNO3S2/c1-23-11-18(17(20)24)15(12-6-5-7-13(19)10-12)16(18)25(21,22)14-8-3-2-4-9-14/h2-10,15-16H,11H2,1H3,(H2,20,24)
InChIKeyBHZVPGZYJAABEH-UHFFFAOYSA-N
XLogP2.68
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.48
LogP ≤ 52.68
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,2R,3S)-2-(benzenesulfonyl)-3-(4-chlorophenyl)-1-(methoxymethyl)cyclopropane-1-carbothioamide
CID 124744716
(1R,2R,3R)-2-(4-fluorophenyl)-1-(methoxymethyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carbothioamide
CID 124858487
1-(aminomethyl)-2-(benzenesulfonyl)-3-(3-fluorophenyl)cyclopropane-1-carboxylic acid
CID 102570888
(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
2-(4-chlorophenyl)-3-(4-chlorophenyl)sulfonyl-1-(methoxymethyl)cyclopropane-1-carbothioamide
CID 102570874
(1R,2R,3S)-2-ethylsulfonyl-1-(methoxymethyl)-3-phenylcyclopropane-1-carbothioamide
CID 124748648
(1S,2R,3R)-2-(3-fluorophenyl)-1-(methoxymethyl)-3-methylsulfonylcyclopropane-1-carboxylic acid
CID 124744812
(1R,2R,3R)-2-(1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)sulfonyl-1-(methoxymethyl)cyclopropane-1-carbothioamide
CID 124858266
(1R,2R,3R)-2-(benzenesulfonyl)-3-(1,3-benzodioxol-5-yl)-1-(ethoxymethyl)cyclopropane-1-carbothioamide
CID 124748770
ethyl (1R,2R,3R)-1-(aminomethyl)-2-(3-fluorophenyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carboxylate
CID 124746247

Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonyl)-3-(3-fluorophenyl)-1-(methoxymethyl)cyclopropane-1-carbothioamide?
The IUPAC name of 2-(benzenesulfonyl)-3-(3-fluorophenyl)-1-(methoxymethyl)cyclopropane-1-carbothioamide (CID 102570818) is 2-(benzenesulfonyl)-3-(3-fluorophenyl)-1-(methoxymethyl)cyclopropane-1-carbothioamide.
What is the SMILES notation for 2-(benzenesulfonyl)-3-(3-fluorophenyl)-1-(methoxymethyl)cyclopropane-1-carbothioamide?
The canonical SMILES for 2-(benzenesulfonyl)-3-(3-fluorophenyl)-1-(methoxymethyl)cyclopropane-1-carbothioamide is COCC1(C(N)=S)C(c2cccc(F)c2)C1S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-(benzenesulfonyl)-3-(3-fluorophenyl)-1-(methoxymethyl)cyclopropane-1-carbothioamide?
The InChIKey is BHZVPGZYJAABEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FNO3S2/c1-23-11-18(17(20)24)15(12-6-5-7-13(19)10-12)16(18)25(21,22)14-8-3-2-4-9-14/h2-10,15-16H,11H2,1H3,(H2,20,24).
What are the key properties of 2-(benzenesulfonyl)-3-(3-fluorophenyl)-1-(methoxymethyl)cyclopropane-1-carbothioamide?
2-(benzenesulfonyl)-3-(3-fluorophenyl)-1-(methoxymethyl)cyclopropane-1-carbothioamide has a molecular weight of 379.48 g/mol, XLogP of 2.68, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonyl)-3-(3-fluorophenyl)-1-(methoxymethyl)cyclopropane-1-carbothioamide is sourced from PubChem (CID 102570818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).