N-(3,4-dimethoxyphenyl)pyrrolidine-1-carbothioamide

C13H18N2O2S — CID 970603

IUPACN-(3,4-dimethoxyphenyl)pyrrolidine-1-carbothioamide
SMILESCOc1ccc(NC(=S)N2CCCC2)cc1OC
InChIInChI=1S/C13H18N2O2S/c1-16-11-6-5-10(9-12(11)17-2)14-13(18)15-7-3-4-8-15/h5-6,9H,3-4,7-8H2,1-2H3,(H,14,18)
InChIKeyRZPGTGKGTHFUAC-UHFFFAOYSA-N
MW266.37 g/mol
LogP2.50
Rot. Bonds3

About N-(3,4-dimethoxyphenyl)pyrrolidine-1-carbothioamide

N-(3,4-dimethoxyphenyl)pyrrolidine-1-carbothioamide (PubChem CID 970603) has the molecular formula C13H18N2O2S and a molecular weight of 266.37 g/mol. Its IUPAC name is N-(3,4-dimethoxyphenyl)pyrrolidine-1-carbothioamide.

Molecular Properties

Compound NameN-(3,4-dimethoxyphenyl)pyrrolidine-1-carbothioamide
PubChem CID970603
Molecular FormulaC13H18N2O2S
Molecular Weight266.37 g/mol
Exact Mass266.11
IUPAC NameN-(3,4-dimethoxyphenyl)pyrrolidine-1-carbothioamide
SMILESCOc1ccc(NC(=S)N2CCCC2)cc1OC
InChIInChI=1S/C13H18N2O2S/c1-16-11-6-5-10(9-12(11)17-2)14-13(18)15-7-3-4-8-15/h5-6,9H,3-4,7-8H2,1-2H3,(H,14,18)
InChIKeyRZPGTGKGTHFUAC-UHFFFAOYSA-N
XLogP2.50
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.37
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-(3,4-dimethoxyphenyl)pyrrolidine-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

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethoxyphenyl)pyrrolidine-1-carbothioamide?
The IUPAC name of N-(3,4-dimethoxyphenyl)pyrrolidine-1-carbothioamide (CID 970603) is N-(3,4-dimethoxyphenyl)pyrrolidine-1-carbothioamide.
What is the SMILES notation for N-(3,4-dimethoxyphenyl)pyrrolidine-1-carbothioamide?
The canonical SMILES for N-(3,4-dimethoxyphenyl)pyrrolidine-1-carbothioamide is COc1ccc(NC(=S)N2CCCC2)cc1OC.
What is the InChIKey of N-(3,4-dimethoxyphenyl)pyrrolidine-1-carbothioamide?
The InChIKey is RZPGTGKGTHFUAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2S/c1-16-11-6-5-10(9-12(11)17-2)14-13(18)15-7-3-4-8-15/h5-6,9H,3-4,7-8H2,1-2H3,(H,14,18).
What are the key properties of N-(3,4-dimethoxyphenyl)pyrrolidine-1-carbothioamide?
N-(3,4-dimethoxyphenyl)pyrrolidine-1-carbothioamide has a molecular weight of 266.37 g/mol, XLogP of 2.50, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethoxyphenyl)pyrrolidine-1-carbothioamide is sourced from PubChem (CID 970603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).