(2S)-N-[(1S)-1-phenylethyl]pyrrolidine-2-carbothioamide

C13H18N2S — CID 101384623

IUPAC(2S)-N-[(1S)-1-phenylethyl]pyrrolidine-2-carbothioamide
SMILESC[C@H](NC(=S)[C@@H]1CCCN1)c1ccccc1
InChIInChI=1S/C13H18N2S/c1-10(11-6-3-2-4-7-11)15-13(16)12-8-5-9-14-12/h2-4,6-7,10,12,14H,5,8-9H2,1H3,(H,15,16)/t10-,12-/m0/s1
InChIKeyHAZMYUCALIRQSV-JQWIXIFHSA-N
MW234.37 g/mol
LogP2.42
Rot. Bonds3

About (2S)-N-[(1S)-1-phenylethyl]pyrrolidine-2-carbothioamide

(2S)-N-[(1S)-1-phenylethyl]pyrrolidine-2-carbothioamide (PubChem CID 101384623) has the molecular formula C13H18N2S and a molecular weight of 234.37 g/mol. Its IUPAC name is (2S)-N-[(1S)-1-phenylethyl]pyrrolidine-2-carbothioamide.

Molecular Properties

Compound Name(2S)-N-[(1S)-1-phenylethyl]pyrrolidine-2-carbothioamide
PubChem CID101384623
Molecular FormulaC13H18N2S
Molecular Weight234.37 g/mol
Exact Mass234.12
IUPAC Name(2S)-N-[(1S)-1-phenylethyl]pyrrolidine-2-carbothioamide
SMILESC[C@H](NC(=S)[C@@H]1CCCN1)c1ccccc1
InChIInChI=1S/C13H18N2S/c1-10(11-6-3-2-4-7-11)15-13(16)12-8-5-9-14-12/h2-4,6-7,10,12,14H,5,8-9H2,1H3,(H,15,16)/t10-,12-/m0/s1
InChIKeyHAZMYUCALIRQSV-JQWIXIFHSA-N
XLogP2.42
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.37
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Dibenzylrubeanic acid
CID 678653
1-Pyrrolidineethanethioamide, N-(2-phenylethyl)-2-thioxo-
CID 749377
2-Phenylpyrrolidine
CID 261892
1,2-Ethanediamine, N1,N1-dimethyl-N2-(phenylmethyl)-
CID 66029
N-Butyl-alpha-methylbenzenemethanamine
CID 21518
Cyclopentyl-(1-phenyl-ethyl)-amine
CID 427071
1-Methyl-3-phenylpiperazine
CID 2760009
N-Benzyl-N,N'-dimethylethylenediamine
CID 66016
1-Cyclohexyl-3-(1-phenyl-ethyl)-thiourea
CID 2788079
6-methyl-3-phenyl-5,6-dihydropyridine-2(1H)-thione
CID 3985004
N,N'-Bis(1-phenylethyl)diaminoethane
CID 22679
1-benzyl-N-methylpyrrolidin-3-amine
CID 13787478

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S)-1-phenylethyl]pyrrolidine-2-carbothioamide?
The IUPAC name of (2S)-N-[(1S)-1-phenylethyl]pyrrolidine-2-carbothioamide (CID 101384623) is (2S)-N-[(1S)-1-phenylethyl]pyrrolidine-2-carbothioamide.
What is the SMILES notation for (2S)-N-[(1S)-1-phenylethyl]pyrrolidine-2-carbothioamide?
The canonical SMILES for (2S)-N-[(1S)-1-phenylethyl]pyrrolidine-2-carbothioamide is C[C@H](NC(=S)[C@@H]1CCCN1)c1ccccc1.
What is the InChIKey of (2S)-N-[(1S)-1-phenylethyl]pyrrolidine-2-carbothioamide?
The InChIKey is HAZMYUCALIRQSV-JQWIXIFHSA-N. The full InChI is InChI=1S/C13H18N2S/c1-10(11-6-3-2-4-7-11)15-13(16)12-8-5-9-14-12/h2-4,6-7,10,12,14H,5,8-9H2,1H3,(H,15,16)/t10-,12-/m0/s1.
What are the key properties of (2S)-N-[(1S)-1-phenylethyl]pyrrolidine-2-carbothioamide?
(2S)-N-[(1S)-1-phenylethyl]pyrrolidine-2-carbothioamide has a molecular weight of 234.37 g/mol, XLogP of 2.42, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1S)-1-phenylethyl]pyrrolidine-2-carbothioamide is sourced from PubChem (CID 101384623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).