N-(3-chloro-4-methylphenyl)-2-(3,4-dimethoxyphenyl)pyrrolidine-1-carbothioamide

C20H23ClN2O2S — CID 3307845

IUPACN-(3-chloro-4-methylphenyl)-2-(3,4-dimethoxyphenyl)pyrrolidine-1-carbothioamide
SMILESCOc1ccc(C2CCCN2C(=S)Nc2ccc(C)c(Cl)c2)cc1OC
InChIInChI=1S/C20H23ClN2O2S/c1-13-6-8-15(12-16(13)21)22-20(26)23-10-4-5-17(23)14-7-9-18(24-2)19(11-14)25-3/h6-9,11-12,17H,4-5,10H2,1-3H3,(H,22,26)
InChIKeyFAVNEIQETLCCMJ-UHFFFAOYSA-N
MW390.94 g/mol
LogP5.20
Rot. Bonds4

About N-(3-chloro-4-methylphenyl)-2-(3,4-dimethoxyphenyl)pyrrolidine-1-carbothioamide

N-(3-chloro-4-methylphenyl)-2-(3,4-dimethoxyphenyl)pyrrolidine-1-carbothioamide (PubChem CID 3307845) has the molecular formula C20H23ClN2O2S and a molecular weight of 390.94 g/mol. Its IUPAC name is N-(3-chloro-4-methylphenyl)-2-(3,4-dimethoxyphenyl)pyrrolidine-1-carbothioamide.

Molecular Properties

Compound NameN-(3-chloro-4-methylphenyl)-2-(3,4-dimethoxyphenyl)pyrrolidine-1-carbothioamide
PubChem CID3307845
Molecular FormulaC20H23ClN2O2S
Molecular Weight390.94 g/mol
Exact Mass390.12
IUPAC NameN-(3-chloro-4-methylphenyl)-2-(3,4-dimethoxyphenyl)pyrrolidine-1-carbothioamide
SMILESCOc1ccc(C2CCCN2C(=S)Nc2ccc(C)c(Cl)c2)cc1OC
InChIInChI=1S/C20H23ClN2O2S/c1-13-6-8-15(12-16(13)21)22-20(26)23-10-4-5-17(23)14-7-9-18(24-2)19(11-14)25-3/h6-9,11-12,17H,4-5,10H2,1-3H3,(H,22,26)
InChIKeyFAVNEIQETLCCMJ-UHFFFAOYSA-N
XLogP5.20
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.94
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(3-chloro-4-methylphenyl)-5-(3,4-dimethoxyphenyl)-1H-imidazole-2-thione
CID 2134298
N-(3-chloro-4-fluorophenyl)-N'-(3,4-dimethoxybenzyl)thiourea
CID 1297290
N-(4-chlorophenyl)-6,7-dimethoxy-3,4-dihydroisoquinoline-2(1H)-carbothioamide
CID 1858385
N-(3-chlorophenyl)-2-[3-(3,4-dimethoxybenzyl)-1-ethyl-5-oxo-2-thioxoimidazolidin-4-yl]acetamide
CID 2936210
4-(3,4-Dimethoxyphenyl)-1-(3,4-dimethylphenyl)-2,3-dihydro-1H-imidazole-2-thione
CID 24761577
5-(3,4-dimethoxyphenyl)-3-phenyl-1H-imidazole-2-thione
CID 2134297
1-(1,3-Benzodioxol-5-ylmethyl)-3-(3-chloro-2-methylphenyl)thiourea
CID 800363
1-(3-Chloro-4-methylphenyl)-3-(4,5-dimethoxy-2-methylphenyl)thiourea
CID 2085123
1-(3-Chloro-2-methylphenyl)-3-(4,5-dimethoxy-2-methylphenyl)thiourea
CID 2104180
1-(3-Chlorophenyl)-3-(4,5-dimethoxy-2-methylphenyl)thiourea
CID 2109466
3-(3-Chlorophenyl)-1-(3-methoxypropyl)-1-[(3,4,5-trimethoxyphenyl)methyl]thiourea
CID 2803722
1-[1-(3,4-Dimethoxyphenyl)ethyl]-3-(3-methoxyphenyl)thiourea
CID 2955943

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methylphenyl)-2-(3,4-dimethoxyphenyl)pyrrolidine-1-carbothioamide?
The IUPAC name of N-(3-chloro-4-methylphenyl)-2-(3,4-dimethoxyphenyl)pyrrolidine-1-carbothioamide (CID 3307845) is N-(3-chloro-4-methylphenyl)-2-(3,4-dimethoxyphenyl)pyrrolidine-1-carbothioamide.
What is the SMILES notation for N-(3-chloro-4-methylphenyl)-2-(3,4-dimethoxyphenyl)pyrrolidine-1-carbothioamide?
The canonical SMILES for N-(3-chloro-4-methylphenyl)-2-(3,4-dimethoxyphenyl)pyrrolidine-1-carbothioamide is COc1ccc(C2CCCN2C(=S)Nc2ccc(C)c(Cl)c2)cc1OC.
What is the InChIKey of N-(3-chloro-4-methylphenyl)-2-(3,4-dimethoxyphenyl)pyrrolidine-1-carbothioamide?
The InChIKey is FAVNEIQETLCCMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN2O2S/c1-13-6-8-15(12-16(13)21)22-20(26)23-10-4-5-17(23)14-7-9-18(24-2)19(11-14)25-3/h6-9,11-12,17H,4-5,10H2,1-3H3,(H,22,26).
What are the key properties of N-(3-chloro-4-methylphenyl)-2-(3,4-dimethoxyphenyl)pyrrolidine-1-carbothioamide?
N-(3-chloro-4-methylphenyl)-2-(3,4-dimethoxyphenyl)pyrrolidine-1-carbothioamide has a molecular weight of 390.94 g/mol, XLogP of 5.20, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methylphenyl)-2-(3,4-dimethoxyphenyl)pyrrolidine-1-carbothioamide is sourced from PubChem (CID 3307845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).