(2S)-N-(4-methoxyphenyl)-2-thiophen-2-ylpyrrolidine-1-carbothioamide

C16H18N2OS2 — CID 8658799

IUPAC(2S)-N-(4-methoxyphenyl)-2-thiophen-2-ylpyrrolidine-1-carbothioamide
SMILESCOc1ccc(NC(=S)N2CCC[C@H]2c2cccs2)cc1
InChIInChI=1S/C16H18N2OS2/c1-19-13-8-6-12(7-9-13)17-16(20)18-10-2-4-14(18)15-5-3-11-21-15/h3,5-9,11,14H,2,4,10H2,1H3,(H,17,20)/t14-/m0/s1
InChIKeyHHEYIPFFONABHB-AWEZNQCLSA-N
MW318.47 g/mol
LogP4.29
Rot. Bonds3

About (2S)-N-(4-methoxyphenyl)-2-thiophen-2-ylpyrrolidine-1-carbothioamide

(2S)-N-(4-methoxyphenyl)-2-thiophen-2-ylpyrrolidine-1-carbothioamide (PubChem CID 8658799) has the molecular formula C16H18N2OS2 and a molecular weight of 318.47 g/mol. Its IUPAC name is (2S)-N-(4-methoxyphenyl)-2-thiophen-2-ylpyrrolidine-1-carbothioamide.

Molecular Properties

Compound Name(2S)-N-(4-methoxyphenyl)-2-thiophen-2-ylpyrrolidine-1-carbothioamide
PubChem CID8658799
Molecular FormulaC16H18N2OS2
Molecular Weight318.47 g/mol
Exact Mass318.09
IUPAC Name(2S)-N-(4-methoxyphenyl)-2-thiophen-2-ylpyrrolidine-1-carbothioamide
SMILESCOc1ccc(NC(=S)N2CCC[C@H]2c2cccs2)cc1
InChIInChI=1S/C16H18N2OS2/c1-19-13-8-6-12(7-9-13)17-16(20)18-10-2-4-14(18)15-5-3-11-21-15/h3,5-9,11,14H,2,4,10H2,1H3,(H,17,20)/t14-/m0/s1
InChIKeyHHEYIPFFONABHB-AWEZNQCLSA-N
XLogP4.29
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.47
LogP ≤ 54.29
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

(2S)-N-(4-chlorophenyl)-2-thiophen-2-ylpyrrolidine-1-carbothioamide
CID 8727842
(2R)-N-(3,5-dimethylphenyl)-2-thiophen-2-ylpyrrolidine-1-carbothioamide
CID 8658824
N-(3,5-dimethoxyphenyl)-2-thiophen-2-ylpyrrolidine-1-carboxamide
CID 20895956
(2S)-N-(2,3-dimethylphenyl)-2-thiophen-2-ylpyrrolidine-1-carbothioamide
CID 8658817
(4aR,8aR)-N-(4-methoxyphenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbothioamide
CID 8657638
(4aS,8aR)-N-(4-methoxyphenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbothioamide
CID 8657639
5-(4-methoxyphenyl)-N-phenyl-3-thiophen-2-yl-3,4-dihydropyrazole-2-carbothioamide
CID 10905291
(2R)-N-(4-pyrimidin-2-yloxyphenyl)-2-thiophen-2-ylpyrrolidine-1-carboxamide
CID 97012959
N-(4-methoxyphenyl)-4-methyl-3-(2-thiophen-2-ylpyrrolidine-1-carbonyl)benzenesulfonamide
CID 55349268
(2R)-N-(6-methoxy-3-pyridinyl)-2-thiophen-2-ylpyrrolidine-1-carboxamide
CID 94028395
[2-oxo-2-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]ethyl] 2-(4-methoxyphenyl)acetate
CID 31939256
(2S)-N-(2,4-dimethoxyphenyl)-2-thiophen-2-ylazepane-1-carboxamide
CID 92503207

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(4-methoxyphenyl)-2-thiophen-2-ylpyrrolidine-1-carbothioamide?
The IUPAC name of (2S)-N-(4-methoxyphenyl)-2-thiophen-2-ylpyrrolidine-1-carbothioamide (CID 8658799) is (2S)-N-(4-methoxyphenyl)-2-thiophen-2-ylpyrrolidine-1-carbothioamide.
What is the SMILES notation for (2S)-N-(4-methoxyphenyl)-2-thiophen-2-ylpyrrolidine-1-carbothioamide?
The canonical SMILES for (2S)-N-(4-methoxyphenyl)-2-thiophen-2-ylpyrrolidine-1-carbothioamide is COc1ccc(NC(=S)N2CCC[C@H]2c2cccs2)cc1.
What is the InChIKey of (2S)-N-(4-methoxyphenyl)-2-thiophen-2-ylpyrrolidine-1-carbothioamide?
The InChIKey is HHEYIPFFONABHB-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H18N2OS2/c1-19-13-8-6-12(7-9-13)17-16(20)18-10-2-4-14(18)15-5-3-11-21-15/h3,5-9,11,14H,2,4,10H2,1H3,(H,17,20)/t14-/m0/s1.
What are the key properties of (2S)-N-(4-methoxyphenyl)-2-thiophen-2-ylpyrrolidine-1-carbothioamide?
(2S)-N-(4-methoxyphenyl)-2-thiophen-2-ylpyrrolidine-1-carbothioamide has a molecular weight of 318.47 g/mol, XLogP of 4.29, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(4-methoxyphenyl)-2-thiophen-2-ylpyrrolidine-1-carbothioamide is sourced from PubChem (CID 8658799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).