(3S)-N-methyl-3-phenylpyrrolidine-1-carbothioamide

C12H16N2S — CID 134367750

IUPAC(3S)-N-methyl-3-phenylpyrrolidine-1-carbothioamide
SMILESCNC(=S)N1CC[C@@H](c2ccccc2)C1
InChIInChI=1S/C12H16N2S/c1-13-12(15)14-8-7-11(9-14)10-5-3-2-4-6-10/h2-6,11H,7-9H2,1H3,(H,13,15)/t11-/m1/s1
InChIKeyIGARWQJWPJVQFW-LLVKDONJSA-N
MW220.34 g/mol
LogP1.98
Rot. Bonds1

About (3S)-N-methyl-3-phenylpyrrolidine-1-carbothioamide

(3S)-N-methyl-3-phenylpyrrolidine-1-carbothioamide (PubChem CID 134367750) has the molecular formula C12H16N2S and a molecular weight of 220.34 g/mol. Its IUPAC name is (3S)-N-methyl-3-phenylpyrrolidine-1-carbothioamide.

Molecular Properties

Compound Name(3S)-N-methyl-3-phenylpyrrolidine-1-carbothioamide
PubChem CID134367750
Molecular FormulaC12H16N2S
Molecular Weight220.34 g/mol
Exact Mass220.10
IUPAC Name(3S)-N-methyl-3-phenylpyrrolidine-1-carbothioamide
SMILESCNC(=S)N1CC[C@@H](c2ccccc2)C1
InChIInChI=1S/C12H16N2S/c1-13-12(15)14-8-7-11(9-14)10-5-3-2-4-6-10/h2-6,11H,7-9H2,1H3,(H,13,15)/t11-/m1/s1
InChIKeyIGARWQJWPJVQFW-LLVKDONJSA-N
XLogP1.98
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.34
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-(2,6-dimethylphenyl)-3-phenylpyrrolidine-1-carbothioamide
CID 5192797
3-(3,5-difluorophenyl)-N-methylpyrrolidine-1-carbothioamide
CID 134367783
N-(2-chlorophenyl)-3-phenylpyrrolidine-1-carbothioamide
CID 5066117
N-(5-chloro-2-methylphenyl)-3-phenylpyrrolidine-1-carbothioamide
CID 5066125
N-butyl-3-phenylpyrrolidine-1-carbothioamide;N-ethyl-3-phenylpyrrolidine-1-carbothioamide;3-phenyl-N-propylpyrrolidine-1-carbothioamide
CID 142310416
N-(2-ethyl-6-methylphenyl)-3-phenylpyrrolidine-1-carbothioamide
CID 5192792
2-oxo-2-(3-phenylpyrrolidin-1-yl)acetohydrazide
CID 62133796
2-cyclohexyl-1-(3-phenylpyrrolidin-1-yl)ethanethione
CID 158434350
phenyl-(3-phenylpyrrolidin-1-yl)methanone
CID 6422044
2,2-diphenyl-1-(3-phenylpyrrolidin-1-yl)ethanone
CID 2910235
2-methoxy-1-(3-phenylpyrrolidin-1-yl)propan-1-one
CID 112687859
N-cyclopropyl-N'-methyl-3-phenylpyrrolidine-1-carboximidamide
CID 111722895

Frequently Asked Questions

What is the IUPAC name of (3S)-N-methyl-3-phenylpyrrolidine-1-carbothioamide?
The IUPAC name of (3S)-N-methyl-3-phenylpyrrolidine-1-carbothioamide (CID 134367750) is (3S)-N-methyl-3-phenylpyrrolidine-1-carbothioamide.
What is the SMILES notation for (3S)-N-methyl-3-phenylpyrrolidine-1-carbothioamide?
The canonical SMILES for (3S)-N-methyl-3-phenylpyrrolidine-1-carbothioamide is CNC(=S)N1CC[C@@H](c2ccccc2)C1.
What is the InChIKey of (3S)-N-methyl-3-phenylpyrrolidine-1-carbothioamide?
The InChIKey is IGARWQJWPJVQFW-LLVKDONJSA-N. The full InChI is InChI=1S/C12H16N2S/c1-13-12(15)14-8-7-11(9-14)10-5-3-2-4-6-10/h2-6,11H,7-9H2,1H3,(H,13,15)/t11-/m1/s1.
What are the key properties of (3S)-N-methyl-3-phenylpyrrolidine-1-carbothioamide?
(3S)-N-methyl-3-phenylpyrrolidine-1-carbothioamide has a molecular weight of 220.34 g/mol, XLogP of 1.98, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-methyl-3-phenylpyrrolidine-1-carbothioamide is sourced from PubChem (CID 134367750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).