3-methyl-N-propylpyrrolidine-1-carbothioamide

C9H18N2S — CID 115601990

IUPAC3-methyl-N-propylpyrrolidine-1-carbothioamide
SMILESCCCNC(=S)N1CCC(C)C1
InChIInChI=1S/C9H18N2S/c1-3-5-10-9(12)11-6-4-8(2)7-11/h8H,3-7H2,1-2H3,(H,10,12)
InChIKeyMQQPWSMFPMHHIH-UHFFFAOYSA-N
MW186.32 g/mol
LogP1.61
Rot. Bonds2

About 3-methyl-N-propylpyrrolidine-1-carbothioamide

3-methyl-N-propylpyrrolidine-1-carbothioamide (PubChem CID 115601990) has the molecular formula C9H18N2S and a molecular weight of 186.32 g/mol. Its IUPAC name is 3-methyl-N-propylpyrrolidine-1-carbothioamide.

Molecular Properties

Compound Name3-methyl-N-propylpyrrolidine-1-carbothioamide
PubChem CID115601990
Molecular FormulaC9H18N2S
Molecular Weight186.32 g/mol
Exact Mass186.12
IUPAC Name3-methyl-N-propylpyrrolidine-1-carbothioamide
SMILESCCCNC(=S)N1CCC(C)C1
InChIInChI=1S/C9H18N2S/c1-3-5-10-9(12)11-6-4-8(2)7-11/h8H,3-7H2,1-2H3,(H,10,12)
InChIKeyMQQPWSMFPMHHIH-UHFFFAOYSA-N
XLogP1.61
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.32
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-methyl-N-propylpyrrolidine-1-carbothioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-methyl-N-prop-2-ynylpyrrolidine-1-carbothioamide
CID 130659116
N-propylazepane-1-carbothioamide
CID 19654131
N-propyl-3-(trifluoromethyl)piperidine-1-carbothioamide
CID 115570995
4-methyl-N-propylpiperidine-1-carboxamide
CID 19169940
3-methyl-5-oxo-N-propylpiperazine-1-carbothioamide
CID 130948819
N-butyl-9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carbothioamide
CID 113246599
N-butyl-3-phenylpyrrolidine-1-carbothioamide;N-ethyl-3-phenylpyrrolidine-1-carbothioamide;3-phenyl-N-propylpyrrolidine-1-carbothioamide
CID 142310416
N-(3-ethoxypropyl)-3,5-dimethylpiperidine-1-carbothioamide
CID 75849537
N-butyl-4-tert-butylpiperidine-1-carbothioamide
CID 115629754
N-butyl-1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-6-carbothioamide
CID 115705038
N-butyl-3-(2-hydroxyethyl)piperidine-1-carbothioamide
CID 107227314
N-butyl-4-propan-2-ylazepane-1-carbothioamide
CID 115627656

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-propylpyrrolidine-1-carbothioamide?
The IUPAC name of 3-methyl-N-propylpyrrolidine-1-carbothioamide (CID 115601990) is 3-methyl-N-propylpyrrolidine-1-carbothioamide.
What is the SMILES notation for 3-methyl-N-propylpyrrolidine-1-carbothioamide?
The canonical SMILES for 3-methyl-N-propylpyrrolidine-1-carbothioamide is CCCNC(=S)N1CCC(C)C1.
What is the InChIKey of 3-methyl-N-propylpyrrolidine-1-carbothioamide?
The InChIKey is MQQPWSMFPMHHIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2S/c1-3-5-10-9(12)11-6-4-8(2)7-11/h8H,3-7H2,1-2H3,(H,10,12).
What are the key properties of 3-methyl-N-propylpyrrolidine-1-carbothioamide?
3-methyl-N-propylpyrrolidine-1-carbothioamide has a molecular weight of 186.32 g/mol, XLogP of 1.61, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-propylpyrrolidine-1-carbothioamide is sourced from PubChem (CID 115601990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).