(2S)-N,N,1-trimethylpyrrolidine-2-carbothioamide

C8H16N2S — CID 171649361

IUPAC(2S)-N,N,1-trimethylpyrrolidine-2-carbothioamide
SMILESCN(C)C(=S)[C@@H]1CCCN1C
InChIInChI=1S/C8H16N2S/c1-9(2)8(11)7-5-4-6-10(7)3/h7H,4-6H2,1-3H3/t7-/m0/s1
InChIKeyHBUIRLPPXXBACK-ZETCQYMHSA-N
MW172.30 g/mol
LogP0.97
Rot. Bonds1

About (2S)-N,N,1-trimethylpyrrolidine-2-carbothioamide

(2S)-N,N,1-trimethylpyrrolidine-2-carbothioamide (PubChem CID 171649361) has the molecular formula C8H16N2S and a molecular weight of 172.30 g/mol. Its IUPAC name is (2S)-N,N,1-trimethylpyrrolidine-2-carbothioamide.

Molecular Properties

Compound Name(2S)-N,N,1-trimethylpyrrolidine-2-carbothioamide
PubChem CID171649361
Molecular FormulaC8H16N2S
Molecular Weight172.30 g/mol
Exact Mass172.10
IUPAC Name(2S)-N,N,1-trimethylpyrrolidine-2-carbothioamide
SMILESCN(C)C(=S)[C@@H]1CCCN1C
InChIInChI=1S/C8H16N2S/c1-9(2)8(11)7-5-4-6-10(7)3/h7H,4-6H2,1-3H3/t7-/m0/s1
InChIKeyHBUIRLPPXXBACK-ZETCQYMHSA-N
XLogP0.97
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.30
LogP ≤ 50.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S)-1-methylpyrrolidine-2-carboxylic acid
CID 158548617
(2R)-1-methyl-2-prop-1-en-2-ylpyrrolidine
CID 89224311
1-(1-methylpyrrolidin-2-yl)ethenamine
CID 143166918
1-methylpyrrolidine-2-carboxylic acid;hydrate
CID 2849411
(2S)-1-methylpyrrolidine-2-carboxamide
CID 14245857
3-methyl-1-(1-methylpyrrolidin-2-yl)but-2-en-1-one
CID 59758776
potassium (2S)-1-methylpyrrolidine-2-carboxylate
CID 169244754
1-methylpyrrolidine-2-carboxamide;hydrochloride
CID 66716063
N,N-diethyl-1-methylpyrrolidine-2-carboxamide
CID 21365849
methyl 1-methylpyrrolidine-2-carboxylate
CID 529062
methane;1-(1-methylpyrrolidin-2-yl)propan-1-one
CID 159643972
2-amino-1-(1-methylpyrrolidin-2-yl)ethanone
CID 83479164

Frequently Asked Questions

What is the IUPAC name of (2S)-N,N,1-trimethylpyrrolidine-2-carbothioamide?
The IUPAC name of (2S)-N,N,1-trimethylpyrrolidine-2-carbothioamide (CID 171649361) is (2S)-N,N,1-trimethylpyrrolidine-2-carbothioamide.
What is the SMILES notation for (2S)-N,N,1-trimethylpyrrolidine-2-carbothioamide?
The canonical SMILES for (2S)-N,N,1-trimethylpyrrolidine-2-carbothioamide is CN(C)C(=S)[C@@H]1CCCN1C.
What is the InChIKey of (2S)-N,N,1-trimethylpyrrolidine-2-carbothioamide?
The InChIKey is HBUIRLPPXXBACK-ZETCQYMHSA-N. The full InChI is InChI=1S/C8H16N2S/c1-9(2)8(11)7-5-4-6-10(7)3/h7H,4-6H2,1-3H3/t7-/m0/s1.
What are the key properties of (2S)-N,N,1-trimethylpyrrolidine-2-carbothioamide?
(2S)-N,N,1-trimethylpyrrolidine-2-carbothioamide has a molecular weight of 172.30 g/mol, XLogP of 0.97, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N,N,1-trimethylpyrrolidine-2-carbothioamide is sourced from PubChem (CID 171649361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).