N-(3,5-dimethoxyphenyl)pyrrolidine-1-carbothioamide

C13H18N2O2S — CID 19653640

IUPACN-(3,5-dimethoxyphenyl)pyrrolidine-1-carbothioamide
SMILESCOc1cc(NC(=S)N2CCCC2)cc(OC)c1
InChIInChI=1S/C13H18N2O2S/c1-16-11-7-10(8-12(9-11)17-2)14-13(18)15-5-3-4-6-15/h7-9H,3-6H2,1-2H3,(H,14,18)
InChIKeyQQPKIEZDJLAOIR-UHFFFAOYSA-N
MW266.37 g/mol
LogP2.50
Rot. Bonds3

About N-(3,5-dimethoxyphenyl)pyrrolidine-1-carbothioamide

N-(3,5-dimethoxyphenyl)pyrrolidine-1-carbothioamide (PubChem CID 19653640) has the molecular formula C13H18N2O2S and a molecular weight of 266.37 g/mol. Its IUPAC name is N-(3,5-dimethoxyphenyl)pyrrolidine-1-carbothioamide.

Molecular Properties

Compound NameN-(3,5-dimethoxyphenyl)pyrrolidine-1-carbothioamide
PubChem CID19653640
Molecular FormulaC13H18N2O2S
Molecular Weight266.37 g/mol
Exact Mass266.11
IUPAC NameN-(3,5-dimethoxyphenyl)pyrrolidine-1-carbothioamide
SMILESCOc1cc(NC(=S)N2CCCC2)cc(OC)c1
InChIInChI=1S/C13H18N2O2S/c1-16-11-7-10(8-12(9-11)17-2)14-13(18)15-5-3-4-6-15/h7-9H,3-6H2,1-2H3,(H,14,18)
InChIKeyQQPKIEZDJLAOIR-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'}

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Frequently Asked Questions

What is the IUPAC name of N-(3,5-dimethoxyphenyl)pyrrolidine-1-carbothioamide?
The IUPAC name of N-(3,5-dimethoxyphenyl)pyrrolidine-1-carbothioamide (CID 19653640) is N-(3,5-dimethoxyphenyl)pyrrolidine-1-carbothioamide.
What is the SMILES notation for N-(3,5-dimethoxyphenyl)pyrrolidine-1-carbothioamide?
The canonical SMILES for N-(3,5-dimethoxyphenyl)pyrrolidine-1-carbothioamide is COc1cc(NC(=S)N2CCCC2)cc(OC)c1.
What is the InChIKey of N-(3,5-dimethoxyphenyl)pyrrolidine-1-carbothioamide?
The InChIKey is QQPKIEZDJLAOIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2S/c1-16-11-7-10(8-12(9-11)17-2)14-13(18)15-5-3-4-6-15/h7-9H,3-6H2,1-2H3,(H,14,18).
What are the key properties of N-(3,5-dimethoxyphenyl)pyrrolidine-1-carbothioamide?
N-(3,5-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-(3,5-dimethoxyphenyl)pyrrolidine-1-carbothioamide is sourced from PubChem (CID 19653640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).