(2S)-N-cyclopropyl-2-(2,4-dimethoxyphenyl)pyrrolidine-1-carbothioamide

C16H22N2O2S — CID 9283512

IUPAC(2S)-N-cyclopropyl-2-(2,4-dimethoxyphenyl)pyrrolidine-1-carbothioamide
SMILESCOc1ccc([C@@H]2CCCN2C(=S)NC2CC2)c(OC)c1
InChIInChI=1S/C16H22N2O2S/c1-19-12-7-8-13(15(10-12)20-2)14-4-3-9-18(14)16(21)17-11-5-6-11/h7-8,10-11,14H,3-6,9H2,1-2H3,(H,17,21)/t14-/m0/s1
InChIKeyJFXSOVWESFAIDP-AWEZNQCLSA-N
MW306.43 g/mol
LogP2.88
Rot. Bonds4

About (2S)-N-cyclopropyl-2-(2,4-dimethoxyphenyl)pyrrolidine-1-carbothioamide

(2S)-N-cyclopropyl-2-(2,4-dimethoxyphenyl)pyrrolidine-1-carbothioamide (PubChem CID 9283512) has the molecular formula C16H22N2O2S and a molecular weight of 306.43 g/mol. Its IUPAC name is (2S)-N-cyclopropyl-2-(2,4-dimethoxyphenyl)pyrrolidine-1-carbothioamide.

Molecular Properties

Compound Name(2S)-N-cyclopropyl-2-(2,4-dimethoxyphenyl)pyrrolidine-1-carbothioamide
PubChem CID9283512
Molecular FormulaC16H22N2O2S
Molecular Weight306.43 g/mol
Exact Mass306.14
IUPAC Name(2S)-N-cyclopropyl-2-(2,4-dimethoxyphenyl)pyrrolidine-1-carbothioamide
SMILESCOc1ccc([C@@H]2CCCN2C(=S)NC2CC2)c(OC)c1
InChIInChI=1S/C16H22N2O2S/c1-19-12-7-8-13(15(10-12)20-2)14-4-3-9-18(14)16(21)17-11-5-6-11/h7-8,10-11,14H,3-6,9H2,1-2H3,(H,17,21)/t14-/m0/s1
InChIKeyJFXSOVWESFAIDP-AWEZNQCLSA-N
XLogP2.88
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.43
LogP ≤ 52.88
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

1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]ethanone
CID 73440076
2-(2,4-dimethoxyphenyl)-N-(2-methylcyclohexyl)pyrrolidine-1-carboxamide
CID 51111508
1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-4-(methylamino)butan-1-one
CID 119693379
methyl N-[2-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]carbamate
CID 75404379
(2R)-N-[3-chloro-4-(cyclopropylcarbamoyl)phenyl]-2-(2,4-dimethoxyphenyl)pyrrolidine-1-carboxamide
CID 95276109
(3,4-dimethoxyphenyl)-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methanone
CID 46636697
N-(3,5-difluoro-4-methoxyphenyl)-2-(2,4-dimethoxyphenyl)pyrrolidine-1-carboxamide
CID 60543433
N-[2-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]cyclopropanecarboxamide
CID 46411403
(2S)-2-(2,4-dimethoxyphenyl)-1-ethylpyrrolidine
CID 94709986
N-cyclopropyl-3-[2-(2,4-dimethoxyphenyl)pyrrolidine-1-carbonyl]benzenesulfonamide
CID 46637078
N-cyclopropyl-5-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidine-1-carbonyl]-2-methoxybenzenesulfonamide
CID 42045896
(2S)-N-benzyl-2-(2,5-dimethoxyphenyl)pyrrolidine-1-carbothioamide
CID 9283370

Frequently Asked Questions

What is the IUPAC name of (2S)-N-cyclopropyl-2-(2,4-dimethoxyphenyl)pyrrolidine-1-carbothioamide?
The IUPAC name of (2S)-N-cyclopropyl-2-(2,4-dimethoxyphenyl)pyrrolidine-1-carbothioamide (CID 9283512) is (2S)-N-cyclopropyl-2-(2,4-dimethoxyphenyl)pyrrolidine-1-carbothioamide.
What is the SMILES notation for (2S)-N-cyclopropyl-2-(2,4-dimethoxyphenyl)pyrrolidine-1-carbothioamide?
The canonical SMILES for (2S)-N-cyclopropyl-2-(2,4-dimethoxyphenyl)pyrrolidine-1-carbothioamide is COc1ccc([C@@H]2CCCN2C(=S)NC2CC2)c(OC)c1.
What is the InChIKey of (2S)-N-cyclopropyl-2-(2,4-dimethoxyphenyl)pyrrolidine-1-carbothioamide?
The InChIKey is JFXSOVWESFAIDP-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H22N2O2S/c1-19-12-7-8-13(15(10-12)20-2)14-4-3-9-18(14)16(21)17-11-5-6-11/h7-8,10-11,14H,3-6,9H2,1-2H3,(H,17,21)/t14-/m0/s1.
What are the key properties of (2S)-N-cyclopropyl-2-(2,4-dimethoxyphenyl)pyrrolidine-1-carbothioamide?
(2S)-N-cyclopropyl-2-(2,4-dimethoxyphenyl)pyrrolidine-1-carbothioamide has a molecular weight of 306.43 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-cyclopropyl-2-(2,4-dimethoxyphenyl)pyrrolidine-1-carbothioamide is sourced from PubChem (CID 9283512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).