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

C18H19ClN2S — CID 4671173

IUPACN-(3-chlorophenyl)-3-(4-methylphenyl)pyrrolidine-1-carbothioamide
SMILESCc1ccc(C2CCN(C(=S)Nc3cccc(Cl)c3)C2)cc1
InChIInChI=1S/C18H19ClN2S/c1-13-5-7-14(8-6-13)15-9-10-21(12-15)18(22)20-17-4-2-3-16(19)11-17/h2-8,11,15H,9-10,12H2,1H3,(H,20,22)
InChIKeyCEMOOTYSHFFJLN-UHFFFAOYSA-N
MW330.88 g/mol
LogP4.83
Rot. Bonds2

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

N-(3-chlorophenyl)-3-(4-methylphenyl)pyrrolidine-1-carbothioamide (PubChem CID 4671173) has the molecular formula C18H19ClN2S and a molecular weight of 330.88 g/mol. Its IUPAC name is N-(3-chlorophenyl)-3-(4-methylphenyl)pyrrolidine-1-carbothioamide.

Molecular Properties

Compound NameN-(3-chlorophenyl)-3-(4-methylphenyl)pyrrolidine-1-carbothioamide
PubChem CID4671173
Molecular FormulaC18H19ClN2S
Molecular Weight330.88 g/mol
Exact Mass330.10
IUPAC NameN-(3-chlorophenyl)-3-(4-methylphenyl)pyrrolidine-1-carbothioamide
SMILESCc1ccc(C2CCN(C(=S)Nc3cccc(Cl)c3)C2)cc1
InChIInChI=1S/C18H19ClN2S/c1-13-5-7-14(8-6-13)15-9-10-21(12-15)18(22)20-17-4-2-3-16(19)11-17/h2-8,11,15H,9-10,12H2,1H3,(H,20,22)
InChIKeyCEMOOTYSHFFJLN-UHFFFAOYSA-N
XLogP4.83
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.88
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(3-Chloro-2-methylphenyl)-3-[2-(4-fluorophenyl)ethyl]thiourea
CID 899244
N-(3-chlorophenyl)-N'-(2,6-diisopropylphenyl)thiourea
CID 2731342
1-(4-Chlorophenyl)-3-(2-phenylethyl)thiourea
CID 878760
1-(3-Chloro-4-fluorophenyl)-3-[2-(4-fluorophenyl)ethyl]thiourea
CID 972392
N-(2-chloro-4-methylphenyl)-3-phenylpyrrolidine-1-carbothioamide
CID 4228306
N-(2-chlorophenyl)-3-phenylpyrrolidine-1-carbothioamide
CID 5066117
N-(3-ethylphenyl)-3-phenylpyrrolidine-1-carbothioamide
CID 5066128
4-benzyl-N-(3-chlorophenyl)piperazine-1-carbothioamide
CID 881847
1-(3-Chlorophenyl)-3-(phenylmethyl)thiourea
CID 826714
1-(3-chlorophenyl)-5-phenyl-1H-imidazole-2-thiol
CID 4962046
Sdz hdl 376
CID 3033829
N-(3-chloro-2-methylphenyl)-3,4-dihydro-2(1H)-isoquinolinecarbothioamide
CID 892052

Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-3-(4-methylphenyl)pyrrolidine-1-carbothioamide?
The IUPAC name of N-(3-chlorophenyl)-3-(4-methylphenyl)pyrrolidine-1-carbothioamide (CID 4671173) is N-(3-chlorophenyl)-3-(4-methylphenyl)pyrrolidine-1-carbothioamide.
What is the SMILES notation for N-(3-chlorophenyl)-3-(4-methylphenyl)pyrrolidine-1-carbothioamide?
The canonical SMILES for N-(3-chlorophenyl)-3-(4-methylphenyl)pyrrolidine-1-carbothioamide is Cc1ccc(C2CCN(C(=S)Nc3cccc(Cl)c3)C2)cc1.
What is the InChIKey of N-(3-chlorophenyl)-3-(4-methylphenyl)pyrrolidine-1-carbothioamide?
The InChIKey is CEMOOTYSHFFJLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2S/c1-13-5-7-14(8-6-13)15-9-10-21(12-15)18(22)20-17-4-2-3-16(19)11-17/h2-8,11,15H,9-10,12H2,1H3,(H,20,22).
What are the key properties of N-(3-chlorophenyl)-3-(4-methylphenyl)pyrrolidine-1-carbothioamide?
N-(3-chlorophenyl)-3-(4-methylphenyl)pyrrolidine-1-carbothioamide has a molecular weight of 330.88 g/mol, XLogP of 4.83, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-3-(4-methylphenyl)pyrrolidine-1-carbothioamide is sourced from PubChem (CID 4671173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).