N-(3-methoxyphenyl)-3-(4-methylphenyl)pyrrolidine-1-carbothioamide

C19H22N2OS — CID 4671314

IUPACN-(3-methoxyphenyl)-3-(4-methylphenyl)pyrrolidine-1-carbothioamide
SMILESCOc1cccc(NC(=S)N2CCC(c3ccc(C)cc3)C2)c1
InChIInChI=1S/C19H22N2OS/c1-14-6-8-15(9-7-14)16-10-11-21(13-16)19(23)20-17-4-3-5-18(12-17)22-2/h3-9,12,16H,10-11,13H2,1-2H3,(H,20,23)
InChIKeyZQYJOYOEZZFBOL-UHFFFAOYSA-N
MW326.47 g/mol
LogP4.19
Rot. Bonds3

About N-(3-methoxyphenyl)-3-(4-methylphenyl)pyrrolidine-1-carbothioamide

N-(3-methoxyphenyl)-3-(4-methylphenyl)pyrrolidine-1-carbothioamide (PubChem CID 4671314) has the molecular formula C19H22N2OS and a molecular weight of 326.47 g/mol. Its IUPAC name is N-(3-methoxyphenyl)-3-(4-methylphenyl)pyrrolidine-1-carbothioamide.

Molecular Properties

Compound NameN-(3-methoxyphenyl)-3-(4-methylphenyl)pyrrolidine-1-carbothioamide
PubChem CID4671314
Molecular FormulaC19H22N2OS
Molecular Weight326.47 g/mol
Exact Mass326.15
IUPAC NameN-(3-methoxyphenyl)-3-(4-methylphenyl)pyrrolidine-1-carbothioamide
SMILESCOc1cccc(NC(=S)N2CCC(c3ccc(C)cc3)C2)c1
InChIInChI=1S/C19H22N2OS/c1-14-6-8-15(9-7-14)16-10-11-21(13-16)19(23)20-17-4-3-5-18(12-17)22-2/h3-9,12,16H,10-11,13H2,1-2H3,(H,20,23)
InChIKeyZQYJOYOEZZFBOL-UHFFFAOYSA-N
XLogP4.19
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.47
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-methoxyphenyl)-3-(4-methylphenyl)pyrrolidine-1-carbothioamide?
The IUPAC name of N-(3-methoxyphenyl)-3-(4-methylphenyl)pyrrolidine-1-carbothioamide (CID 4671314) is N-(3-methoxyphenyl)-3-(4-methylphenyl)pyrrolidine-1-carbothioamide.
What is the SMILES notation for N-(3-methoxyphenyl)-3-(4-methylphenyl)pyrrolidine-1-carbothioamide?
The canonical SMILES for N-(3-methoxyphenyl)-3-(4-methylphenyl)pyrrolidine-1-carbothioamide is COc1cccc(NC(=S)N2CCC(c3ccc(C)cc3)C2)c1.
What is the InChIKey of N-(3-methoxyphenyl)-3-(4-methylphenyl)pyrrolidine-1-carbothioamide?
The InChIKey is ZQYJOYOEZZFBOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2OS/c1-14-6-8-15(9-7-14)16-10-11-21(13-16)19(23)20-17-4-3-5-18(12-17)22-2/h3-9,12,16H,10-11,13H2,1-2H3,(H,20,23).
What are the key properties of N-(3-methoxyphenyl)-3-(4-methylphenyl)pyrrolidine-1-carbothioamide?
N-(3-methoxyphenyl)-3-(4-methylphenyl)pyrrolidine-1-carbothioamide has a molecular weight of 326.47 g/mol, XLogP of 4.19, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methoxyphenyl)-3-(4-methylphenyl)pyrrolidine-1-carbothioamide is sourced from PubChem (CID 4671314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).