N-(3-methylsulfanylphenyl)-3-phenylpyrrolidine-1-carbothioamide

C18H20N2S2 — CID 5192794

IUPACN-(3-methylsulfanylphenyl)-3-phenylpyrrolidine-1-carbothioamide
SMILESCSc1cccc(NC(=S)N2CCC(c3ccccc3)C2)c1
InChIInChI=1S/C18H20N2S2/c1-22-17-9-5-8-16(12-17)19-18(21)20-11-10-15(13-20)14-6-3-2-4-7-14/h2-9,12,15H,10-11,13H2,1H3,(H,19,21)
InChIKeyADBVHZZHQWFIHF-UHFFFAOYSA-N
MW328.51 g/mol
LogP4.59
Rot. Bonds3

About N-(3-methylsulfanylphenyl)-3-phenylpyrrolidine-1-carbothioamide

N-(3-methylsulfanylphenyl)-3-phenylpyrrolidine-1-carbothioamide (PubChem CID 5192794) has the molecular formula C18H20N2S2 and a molecular weight of 328.51 g/mol. Its IUPAC name is N-(3-methylsulfanylphenyl)-3-phenylpyrrolidine-1-carbothioamide.

Molecular Properties

Compound NameN-(3-methylsulfanylphenyl)-3-phenylpyrrolidine-1-carbothioamide
PubChem CID5192794
Molecular FormulaC18H20N2S2
Molecular Weight328.51 g/mol
Exact Mass328.11
IUPAC NameN-(3-methylsulfanylphenyl)-3-phenylpyrrolidine-1-carbothioamide
SMILESCSc1cccc(NC(=S)N2CCC(c3ccccc3)C2)c1
InChIInChI=1S/C18H20N2S2/c1-22-17-9-5-8-16(12-17)19-18(21)20-11-10-15(13-20)14-6-3-2-4-7-14/h2-9,12,15H,10-11,13H2,1H3,(H,19,21)
InChIKeyADBVHZZHQWFIHF-UHFFFAOYSA-N
XLogP4.59
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.51
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(4-Methylphenyl)sulfanylethyl]-3-phenylthiourea
CID 2172121
N-(2,5-dimethylphenyl)-N'-[3-(methylsulfanyl)phenyl]thiourea
CID 2731406
N-benzyl-N'-(2,4-dimethylphenyl)-N-(thien-2-ylmethyl)thiourea
CID 4246039
N-(3-ethylphenyl)-3-phenylpyrrolidine-1-carbothioamide
CID 5066128
N-benzyl-N'-(2-methylphenyl)-N-(thien-2-ylmethyl)thiourea
CID 16193217
N-[2-(dimethylamino)ethyl]-N'-(2-ethylphenyl)-N-(thien-2-ylmethyl)thiourea
CID 4600984
1-[2-[(2-Methylphenyl)methylthio]ethyl]-3-phenylthiourea
CID 2174625
1-Benzyl-3-[4-(difluoromethylsulfanyl)phenyl]-1-[3-(dimethylamino)propyl]thiourea
CID 2541230
N-(4-sec-butylphenyl)-N'-(2-thienylmethyl)thiourea
CID 2954698
3-(4-fluorobenzyl)-N-[3-(methylthio)phenyl]tetrahydropyrimidine-1(2H)-carbothioamide
CID 4097934
3-[(2-fluorophenyl)methyl]-N-[3-(methylthio)phenyl]-1,3-diazinane-1-carbothioamide
CID 4256170
N-cyclohexyl-N'-(2-methylphenyl)-N-(thien-2-ylmethyl)thiourea
CID 4348885

Frequently Asked Questions

What is the IUPAC name of N-(3-methylsulfanylphenyl)-3-phenylpyrrolidine-1-carbothioamide?
The IUPAC name of N-(3-methylsulfanylphenyl)-3-phenylpyrrolidine-1-carbothioamide (CID 5192794) is N-(3-methylsulfanylphenyl)-3-phenylpyrrolidine-1-carbothioamide.
What is the SMILES notation for N-(3-methylsulfanylphenyl)-3-phenylpyrrolidine-1-carbothioamide?
The canonical SMILES for N-(3-methylsulfanylphenyl)-3-phenylpyrrolidine-1-carbothioamide is CSc1cccc(NC(=S)N2CCC(c3ccccc3)C2)c1.
What is the InChIKey of N-(3-methylsulfanylphenyl)-3-phenylpyrrolidine-1-carbothioamide?
The InChIKey is ADBVHZZHQWFIHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2S2/c1-22-17-9-5-8-16(12-17)19-18(21)20-11-10-15(13-20)14-6-3-2-4-7-14/h2-9,12,15H,10-11,13H2,1H3,(H,19,21).
What are the key properties of N-(3-methylsulfanylphenyl)-3-phenylpyrrolidine-1-carbothioamide?
N-(3-methylsulfanylphenyl)-3-phenylpyrrolidine-1-carbothioamide has a molecular weight of 328.51 g/mol, XLogP of 4.59, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylsulfanylphenyl)-3-phenylpyrrolidine-1-carbothioamide is sourced from PubChem (CID 5192794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).