2-(3-fluorophenyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carbothioamide

C17H16FNO2S2 — CID 102570935

IUPAC2-(3-fluorophenyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carbothioamide
SMILESCc1ccc(S(=O)(=O)C2C(C(N)=S)C2c2cccc(F)c2)cc1
InChIInChI=1S/C17H16FNO2S2/c1-10-5-7-13(8-6-10)23(20,21)16-14(15(16)17(19)22)11-3-2-4-12(18)9-11/h2-9,14-16H,1H3,(H2,19,22)
InChIKeyYUWIKAQHOVVEKM-UHFFFAOYSA-N
MW349.45 g/mol
LogP2.98
Rot. Bonds4

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

2-(3-fluorophenyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carbothioamide (PubChem CID 102570935) has the molecular formula C17H16FNO2S2 and a molecular weight of 349.45 g/mol. Its IUPAC name is 2-(3-fluorophenyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carbothioamide.

Molecular Properties

Compound Name2-(3-fluorophenyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carbothioamide
PubChem CID102570935
Molecular FormulaC17H16FNO2S2
Molecular Weight349.45 g/mol
Exact Mass349.06
IUPAC Name2-(3-fluorophenyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carbothioamide
SMILESCc1ccc(S(=O)(=O)C2C(C(N)=S)C2c2cccc(F)c2)cc1
InChIInChI=1S/C17H16FNO2S2/c1-10-5-7-13(8-6-10)23(20,21)16-14(15(16)17(19)22)11-3-2-4-12(18)9-11/h2-9,14-16H,1H3,(H2,19,22)
InChIKeyYUWIKAQHOVVEKM-UHFFFAOYSA-N
XLogP2.98
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.45
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1S,2S,3S)-2-(4-chlorophenyl)sulfonyl-3-(3-fluorophenyl)cyclopropane-1-carbothioamide
CID 99996969
2-(3-fluorophenyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carboxylic acid
CID 102570368
(1S,2S,3S)-2-(4-chlorophenyl)sulfonyl-3-(4-methylphenyl)cyclopropane-1-carbothioamide
CID 124858872
(1R,2S,3S)-2-(1,3-benzodioxol-5-yl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carbothioamide
CID 124745046
(1R,2S,3S)-2-(4-methylphenyl)-3-methylsulfonylcyclopropane-1-carbothioamide
CID 124857470
(1R,2R,3S)-2-(benzenesulfonyl)-3-(3-fluorophenyl)cyclopropan-1-amine
CID 124858605
(1R,2R,3R)-2-(benzenesulfonyl)-3-(3-fluorophenyl)cyclopropan-1-amine
CID 124858604
(1R,2R,3S)-2-(4-chlorophenyl)sulfonyl-3-(3-fluorophenyl)cyclopropan-1-amine
CID 124744999
(1S,2S,3S)-2-ethylsulfonyl-3-(4-methylphenyl)cyclopropane-1-carbothioamide
CID 124858647
ethyl (1R,2R,3R)-1-(aminomethyl)-2-(3-fluorophenyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carboxylate
CID 124746247
2-(3-fluorophenyl)-3-methylsulfonylcyclopropan-1-amine
CID 102570496
(1R,2R,3R)-2-(3-fluorophenyl)-1-(hydroxymethyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carbonitrile
CID 124675684

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluorophenyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carbothioamide?
The IUPAC name of 2-(3-fluorophenyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carbothioamide (CID 102570935) is 2-(3-fluorophenyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carbothioamide.
What is the SMILES notation for 2-(3-fluorophenyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carbothioamide?
The canonical SMILES for 2-(3-fluorophenyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carbothioamide is Cc1ccc(S(=O)(=O)C2C(C(N)=S)C2c2cccc(F)c2)cc1.
What is the InChIKey of 2-(3-fluorophenyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carbothioamide?
The InChIKey is YUWIKAQHOVVEKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FNO2S2/c1-10-5-7-13(8-6-10)23(20,21)16-14(15(16)17(19)22)11-3-2-4-12(18)9-11/h2-9,14-16H,1H3,(H2,19,22).
What are the key properties of 2-(3-fluorophenyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carbothioamide?
2-(3-fluorophenyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carbothioamide has a molecular weight of 349.45 g/mol, XLogP of 2.98, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluorophenyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carbothioamide is sourced from PubChem (CID 102570935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).