3-methyl-N-prop-2-ynylpyrrolidine-1-carbothioamide

C9H14N2S — CID 130659116

IUPAC3-methyl-N-prop-2-ynylpyrrolidine-1-carbothioamide
SMILESC#CCNC(=S)N1CCC(C)C1
InChIInChI=1S/C9H14N2S/c1-3-5-10-9(12)11-6-4-8(2)7-11/h1,8H,4-7H2,2H3,(H,10,12)
InChIKeyABKLQTUWVZSJJN-UHFFFAOYSA-N
MW182.29 g/mol
LogP0.84
Rot. Bonds1

About 3-methyl-N-prop-2-ynylpyrrolidine-1-carbothioamide

3-methyl-N-prop-2-ynylpyrrolidine-1-carbothioamide (PubChem CID 130659116) has the molecular formula C9H14N2S and a molecular weight of 182.29 g/mol. Its IUPAC name is 3-methyl-N-prop-2-ynylpyrrolidine-1-carbothioamide.

Molecular Properties

Compound Name3-methyl-N-prop-2-ynylpyrrolidine-1-carbothioamide
PubChem CID130659116
Molecular FormulaC9H14N2S
Molecular Weight182.29 g/mol
Exact Mass182.09
IUPAC Name3-methyl-N-prop-2-ynylpyrrolidine-1-carbothioamide
SMILESC#CCNC(=S)N1CCC(C)C1
InChIInChI=1S/C9H14N2S/c1-3-5-10-9(12)11-6-4-8(2)7-11/h1,8H,4-7H2,2H3,(H,10,12)
InChIKeyABKLQTUWVZSJJN-UHFFFAOYSA-N
XLogP0.84
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.29
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-N-propylpyrrolidine-1-carbothioamide
CID 115601990
3-methyl-N-prop-2-ynylpiperidine-1-carboxamide
CID 112722495
1-(3-methylpyrrolidin-1-yl)pent-4-yn-1-one
CID 130660557
N',3,5-trimethyl-N-prop-2-ynylpiperidine-1-carboximidamide
CID 111153539
2-[[amino-(4-methylpiperidin-1-yl)methylidene]amino]-N-prop-2-ynylacetamide
CID 110930318
(3R)-N-cyclopentyl-3-methylpiperidine-1-carbothioamide
CID 947302
N-prop-2-ynylpyrrolidine-1-carboxamide
CID 112722494
N-benzyl-4-methylpiperidine-1-carbothioamide
CID 19653857
N-ethyl-3-methyl-N'-prop-2-ynylpiperidine-1-carboximidamide;hydroiodide
CID 111144659
1-(4-methylpiperidin-1-yl)-3-pyrrolidin-1-ylpropane-1,3-dione
CID 108941930
1-(2-methylcyclobutyl)-3-prop-2-ynylthiourea
CID 130666288
3-(dimethylamino)-N-(2-methylpropyl)pyrrolidine-1-carbothioamide
CID 115609923

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-prop-2-ynylpyrrolidine-1-carbothioamide?
The IUPAC name of 3-methyl-N-prop-2-ynylpyrrolidine-1-carbothioamide (CID 130659116) is 3-methyl-N-prop-2-ynylpyrrolidine-1-carbothioamide.
What is the SMILES notation for 3-methyl-N-prop-2-ynylpyrrolidine-1-carbothioamide?
The canonical SMILES for 3-methyl-N-prop-2-ynylpyrrolidine-1-carbothioamide is C#CCNC(=S)N1CCC(C)C1.
What is the InChIKey of 3-methyl-N-prop-2-ynylpyrrolidine-1-carbothioamide?
The InChIKey is ABKLQTUWVZSJJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2S/c1-3-5-10-9(12)11-6-4-8(2)7-11/h1,8H,4-7H2,2H3,(H,10,12).
What are the key properties of 3-methyl-N-prop-2-ynylpyrrolidine-1-carbothioamide?
3-methyl-N-prop-2-ynylpyrrolidine-1-carbothioamide has a molecular weight of 182.29 g/mol, XLogP of 0.84, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-prop-2-ynylpyrrolidine-1-carbothioamide is sourced from PubChem (CID 130659116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).