(1R,2S,3S)-2-(1,3-benzodioxol-5-yl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carbothioamide

C18H17NO4S2 — CID 124745046

IUPAC(1R,2S,3S)-2-(1,3-benzodioxol-5-yl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carbothioamide
SMILESCc1ccc(S(=O)(=O)[C@@H]2[C@H](C(N)=S)[C@H]2c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C18H17NO4S2/c1-10-2-5-12(6-3-10)25(20,21)17-15(16(17)18(19)24)11-4-7-13-14(8-11)23-9-22-13/h2-8,15-17H,9H2,1H3,(H2,19,24)/t15-,16-,17+/m1/s1
InChIKeyDFDZFDGIGHWDND-ZACQAIPSSA-N
MW375.47 g/mol
LogP2.57
Rot. Bonds4

About (1R,2S,3S)-2-(1,3-benzodioxol-5-yl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carbothioamide

(1R,2S,3S)-2-(1,3-benzodioxol-5-yl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carbothioamide (PubChem CID 124745046) has the molecular formula C18H17NO4S2 and a molecular weight of 375.47 g/mol. Its IUPAC name is (1R,2S,3S)-2-(1,3-benzodioxol-5-yl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carbothioamide.

Molecular Properties

Compound Name(1R,2S,3S)-2-(1,3-benzodioxol-5-yl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carbothioamide
PubChem CID124745046
Molecular FormulaC18H17NO4S2
Molecular Weight375.47 g/mol
Exact Mass375.06
IUPAC Name(1R,2S,3S)-2-(1,3-benzodioxol-5-yl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carbothioamide
SMILESCc1ccc(S(=O)(=O)[C@@H]2[C@H](C(N)=S)[C@H]2c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C18H17NO4S2/c1-10-2-5-12(6-3-10)25(20,21)17-15(16(17)18(19)24)11-4-7-13-14(8-11)23-9-22-13/h2-8,15-17H,9H2,1H3,(H2,19,24)/t15-,16-,17+/m1/s1
InChIKeyDFDZFDGIGHWDND-ZACQAIPSSA-N
XLogP2.57
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1R,2S,3S)-2-(1,3-benzodioxol-5-yl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carbothioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1S,2S,3S)-2-(4-chlorophenyl)sulfonyl-3-(4-methylphenyl)cyclopropane-1-carbothioamide
CID 124858872
2-(3-fluorophenyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carbothioamide
CID 102570935
(1S,2R,3R)-2-(1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)sulfonylcyclopropane-1-carboxylic acid
CID 124745232
[1-amino-2-(1,3-benzodioxol-5-yl)-3-(4-methylphenyl)sulfonylcyclopropyl]methanol
CID 102569530
2-(benzenesulfonyl)-3-(1,3-benzodioxol-5-yl)cyclopropan-1-amine
CID 102569502
[2-(1,3-benzodioxol-5-yl)-1-(hydroxymethyl)-3-(4-methylphenyl)sulfonylcyclopropyl]methanol
CID 102569528
ethyl 1-amino-2-(1,3-benzodioxol-5-yl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carboxylate
CID 102569519
(1S,2R,3R)-2-(1,3-benzodioxol-5-yl)-1-cyano-3-(4-methylphenyl)sulfonylcyclopropane-1-carboxylic acid
CID 124748221
(1R,2S,3S)-2-(1,3-benzodioxol-5-yl)-3-ethylsulfonylcyclopropane-1-carboxylic acid
CID 124744844
[2-(1,3-benzodioxol-5-yl)-3-methylsulfonylcyclopropyl]methanol
CID 102569426
(1S,2S,3R)-2-(1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)sulfonylcyclopropane-1-carbonitrile
CID 124747114
[2-(1,3-benzodioxol-5-yl)-3-ethylsulfonylcyclopropyl]methanamine
CID 102569457

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3S)-2-(1,3-benzodioxol-5-yl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carbothioamide?
The IUPAC name of (1R,2S,3S)-2-(1,3-benzodioxol-5-yl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carbothioamide (CID 124745046) is (1R,2S,3S)-2-(1,3-benzodioxol-5-yl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carbothioamide.
What is the SMILES notation for (1R,2S,3S)-2-(1,3-benzodioxol-5-yl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carbothioamide?
The canonical SMILES for (1R,2S,3S)-2-(1,3-benzodioxol-5-yl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carbothioamide is Cc1ccc(S(=O)(=O)[C@@H]2[C@H](C(N)=S)[C@H]2c2ccc3c(c2)OCO3)cc1.
What is the InChIKey of (1R,2S,3S)-2-(1,3-benzodioxol-5-yl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carbothioamide?
The InChIKey is DFDZFDGIGHWDND-ZACQAIPSSA-N. The full InChI is InChI=1S/C18H17NO4S2/c1-10-2-5-12(6-3-10)25(20,21)17-15(16(17)18(19)24)11-4-7-13-14(8-11)23-9-22-13/h2-8,15-17H,9H2,1H3,(H2,19,24)/t15-,16-,17+/m1/s1.
What are the key properties of (1R,2S,3S)-2-(1,3-benzodioxol-5-yl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carbothioamide?
(1R,2S,3S)-2-(1,3-benzodioxol-5-yl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carbothioamide has a molecular weight of 375.47 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3S)-2-(1,3-benzodioxol-5-yl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carbothioamide is sourced from PubChem (CID 124745046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).