3-(dimethylamino)-N-(2-methylpropyl)pyrrolidine-1-carbothioamide

C11H23N3S — CID 115609923

IUPAC3-(dimethylamino)-N-(2-methylpropyl)pyrrolidine-1-carbothioamide
SMILESCC(C)CNC(=S)N1CCC(N(C)C)C1
InChIInChI=1S/C11H23N3S/c1-9(2)7-12-11(15)14-6-5-10(8-14)13(3)4/h9-10H,5-8H2,1-4H3,(H,12,15)
InChIKeyZNXBMLUYEMIWRH-UHFFFAOYSA-N
MW229.39 g/mol
LogP1.15
Rot. Bonds3

About 3-(dimethylamino)-N-(2-methylpropyl)pyrrolidine-1-carbothioamide

3-(dimethylamino)-N-(2-methylpropyl)pyrrolidine-1-carbothioamide (PubChem CID 115609923) has the molecular formula C11H23N3S and a molecular weight of 229.39 g/mol. Its IUPAC name is 3-(dimethylamino)-N-(2-methylpropyl)pyrrolidine-1-carbothioamide.

Molecular Properties

Compound Name3-(dimethylamino)-N-(2-methylpropyl)pyrrolidine-1-carbothioamide
PubChem CID115609923
Molecular FormulaC11H23N3S
Molecular Weight229.39 g/mol
Exact Mass229.16
IUPAC Name3-(dimethylamino)-N-(2-methylpropyl)pyrrolidine-1-carbothioamide
SMILESCC(C)CNC(=S)N1CCC(N(C)C)C1
InChIInChI=1S/C11H23N3S/c1-9(2)7-12-11(15)14-6-5-10(8-14)13(3)4/h9-10H,5-8H2,1-4H3,(H,12,15)
InChIKeyZNXBMLUYEMIWRH-UHFFFAOYSA-N
XLogP1.15
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.39
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-tert-butyl-N-(2-methylpropyl)piperidine-1-carbothioamide
CID 113236850
3,4-dimethyl-N-(2-methylpropyl)pyrrolidine-1-carbothioamide
CID 115662509
3,4-dimethyl-N-(2-methylpropyl)piperazine-1-carbothioamide
CID 116508593
3-(2-hydroxyethyl)-N-(2-methylpropyl)piperidine-1-carbothioamide
CID 107227325
4-(dimethylamino)-N-ethylpiperidine-1-carbothioamide
CID 115583418
N-(2-methylpropyl)-4-piperidin-1-ylpiperidine-1-carbothioamide
CID 115583674
N-(2-methylpropyl)-1,4-thiazepane-4-carbothioamide
CID 115587662
4-(dimethylamino)-N-methylpiperidine-1-carbothioamide
CID 115583416
4-[[3-(dimethylamino)pyrrolidine-1-carbonyl]amino]-2-methylbutanoic acid
CID 80541126
1-[3-(dimethylamino)pyrrolidin-1-yl]-2-sulfanylpropan-1-one
CID 107029351
(2S)-2-amino-1-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-methylpentan-1-one
CID 118427491
(2S)-2-amino-1-[3-(dimethylamino)pyrrolidin-1-yl]-4-methylpentan-1-one;dihydrochloride
CID 119032049

Frequently Asked Questions

What is the IUPAC name of 3-(dimethylamino)-N-(2-methylpropyl)pyrrolidine-1-carbothioamide?
The IUPAC name of 3-(dimethylamino)-N-(2-methylpropyl)pyrrolidine-1-carbothioamide (CID 115609923) is 3-(dimethylamino)-N-(2-methylpropyl)pyrrolidine-1-carbothioamide.
What is the SMILES notation for 3-(dimethylamino)-N-(2-methylpropyl)pyrrolidine-1-carbothioamide?
The canonical SMILES for 3-(dimethylamino)-N-(2-methylpropyl)pyrrolidine-1-carbothioamide is CC(C)CNC(=S)N1CCC(N(C)C)C1.
What is the InChIKey of 3-(dimethylamino)-N-(2-methylpropyl)pyrrolidine-1-carbothioamide?
The InChIKey is ZNXBMLUYEMIWRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23N3S/c1-9(2)7-12-11(15)14-6-5-10(8-14)13(3)4/h9-10H,5-8H2,1-4H3,(H,12,15).
What are the key properties of 3-(dimethylamino)-N-(2-methylpropyl)pyrrolidine-1-carbothioamide?
3-(dimethylamino)-N-(2-methylpropyl)pyrrolidine-1-carbothioamide has a molecular weight of 229.39 g/mol, XLogP of 1.15, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethylamino)-N-(2-methylpropyl)pyrrolidine-1-carbothioamide is sourced from PubChem (CID 115609923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).