(1S,2S,3S)-1-cyano-2-(4-methoxyphenyl)-3-(thiophene-2-carbonyl)cyclopropane-1-carbothioamide

C17H14N2O2S2 — CID 15339395

IUPAC(1S,2S,3S)-1-cyano-2-(4-methoxyphenyl)-3-(thiophene-2-carbonyl)cyclopropane-1-carbothioamide
SMILESCOc1ccc([C@@H]2[C@H](C(=O)c3cccs3)[C@@]2(C#N)C(N)=S)cc1
InChIInChI=1S/C17H14N2O2S2/c1-21-11-6-4-10(5-7-11)13-14(17(13,9-18)16(19)22)15(20)12-3-2-8-23-12/h2-8,13-14H,1H3,(H2,19,22)/t13-,14-,17+/m1/s1
InChIKeyASEFNJLKPCZSHX-CPUCHLNUSA-N
MW342.45 g/mol
LogP3.15
Rot. Bonds5

About (1S,2S,3S)-1-cyano-2-(4-methoxyphenyl)-3-(thiophene-2-carbonyl)cyclopropane-1-carbothioamide

(1S,2S,3S)-1-cyano-2-(4-methoxyphenyl)-3-(thiophene-2-carbonyl)cyclopropane-1-carbothioamide (PubChem CID 15339395) has the molecular formula C17H14N2O2S2 and a molecular weight of 342.45 g/mol. Its IUPAC name is (1S,2S,3S)-1-cyano-2-(4-methoxyphenyl)-3-(thiophene-2-carbonyl)cyclopropane-1-carbothioamide.

Molecular Properties

Compound Name(1S,2S,3S)-1-cyano-2-(4-methoxyphenyl)-3-(thiophene-2-carbonyl)cyclopropane-1-carbothioamide
PubChem CID15339395
Molecular FormulaC17H14N2O2S2
Molecular Weight342.45 g/mol
Exact Mass342.05
IUPAC Name(1S,2S,3S)-1-cyano-2-(4-methoxyphenyl)-3-(thiophene-2-carbonyl)cyclopropane-1-carbothioamide
SMILESCOc1ccc([C@@H]2[C@H](C(=O)c3cccs3)[C@@]2(C#N)C(N)=S)cc1
InChIInChI=1S/C17H14N2O2S2/c1-21-11-6-4-10(5-7-11)13-14(17(13,9-18)16(19)22)15(20)12-3-2-8-23-12/h2-8,13-14H,1H3,(H2,19,22)/t13-,14-,17+/m1/s1
InChIKeyASEFNJLKPCZSHX-CPUCHLNUSA-N
XLogP3.15
TPSA76.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.45
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

trans-(2R,3S)-2-(4-methoxyphenyl)-3-(thiophene-2-carbonyl)cyclopropane-1,1-dicarbonitrile
CID 141139272
ethyl (1S,2R,3S)-2-benzoyl-1-cyano-3-(4-methoxyphenyl)cyclopropane-1-carboxylate
CID 45113324
[(4S,5S,6R)-4-hydroxy-6-(4-methoxyphenyl)-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-thiophen-2-ylmethanone
CID 9499514
[4-hydroxy-6-(4-methoxyphenyl)-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-thiophen-2-ylmethanone
CID 4531288
dimethyl 1,2-dicyano-3-(thiophene-2-carbonyl)cyclopropane-1,2-dicarboxylate
CID 110194732
(E)-3-amino-3-(4-methoxyphenyl)-2-thiophen-2-ylprop-2-enenitrile
CID 113365232
trans-(2S,3R)-2-(furan-2-carbonyl)-3-(4-methoxyphenyl)cyclopropane-1,1-dicarbonitrile
CID 141139260
(4-methoxyphenyl)-[1-(thiophene-2-carbonyl)piperidin-4-yl]methanone
CID 25474112
(1S,2S,3R)-1-(1,3-benzothiazol-2-yl)-2-(4-chlorophenyl)-3-(thiophene-2-carbonyl)cyclopropane-1-carbonitrile
CID 24773509
ethyl (1R,2R,3R)-1-cyano-2-(4-methoxyphenyl)-3-methylsulfonylcyclopropane-1-carboxylate
CID 124745777
(Z)-3-(4-methoxyphenyl)-2-thiophen-2-ylprop-2-enoic acid
CID 6390190
trans-(2S,3S)-2-(2-chlorophenyl)-3-(thiophene-2-carbonyl)cyclopropane-1,1-dicarbonitrile
CID 141139275

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3S)-1-cyano-2-(4-methoxyphenyl)-3-(thiophene-2-carbonyl)cyclopropane-1-carbothioamide?
The IUPAC name of (1S,2S,3S)-1-cyano-2-(4-methoxyphenyl)-3-(thiophene-2-carbonyl)cyclopropane-1-carbothioamide (CID 15339395) is (1S,2S,3S)-1-cyano-2-(4-methoxyphenyl)-3-(thiophene-2-carbonyl)cyclopropane-1-carbothioamide.
What is the SMILES notation for (1S,2S,3S)-1-cyano-2-(4-methoxyphenyl)-3-(thiophene-2-carbonyl)cyclopropane-1-carbothioamide?
The canonical SMILES for (1S,2S,3S)-1-cyano-2-(4-methoxyphenyl)-3-(thiophene-2-carbonyl)cyclopropane-1-carbothioamide is COc1ccc([C@@H]2[C@H](C(=O)c3cccs3)[C@@]2(C#N)C(N)=S)cc1.
What is the InChIKey of (1S,2S,3S)-1-cyano-2-(4-methoxyphenyl)-3-(thiophene-2-carbonyl)cyclopropane-1-carbothioamide?
The InChIKey is ASEFNJLKPCZSHX-CPUCHLNUSA-N. The full InChI is InChI=1S/C17H14N2O2S2/c1-21-11-6-4-10(5-7-11)13-14(17(13,9-18)16(19)22)15(20)12-3-2-8-23-12/h2-8,13-14H,1H3,(H2,19,22)/t13-,14-,17+/m1/s1.
What are the key properties of (1S,2S,3S)-1-cyano-2-(4-methoxyphenyl)-3-(thiophene-2-carbonyl)cyclopropane-1-carbothioamide?
(1S,2S,3S)-1-cyano-2-(4-methoxyphenyl)-3-(thiophene-2-carbonyl)cyclopropane-1-carbothioamide has a molecular weight of 342.45 g/mol, XLogP of 3.15, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3S)-1-cyano-2-(4-methoxyphenyl)-3-(thiophene-2-carbonyl)cyclopropane-1-carbothioamide is sourced from PubChem (CID 15339395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).