2-benzyl-N-(2,4,5-trichlorophenyl)pyrrolidine-1-carbothioamide

C18H17Cl3N2S — CID 134109462

IUPAC2-benzyl-N-(2,4,5-trichlorophenyl)pyrrolidine-1-carbothioamide
SMILESS=C(Nc1cc(Cl)c(Cl)cc1Cl)N1CCCC1Cc1ccccc1
InChIInChI=1S/C18H17Cl3N2S/c19-14-10-16(21)17(11-15(14)20)22-18(24)23-8-4-7-13(23)9-12-5-2-1-3-6-12/h1-3,5-6,10-11,13H,4,7-9H2,(H,22,24)
InChIKeyNWOXSOWRZHTSMI-UHFFFAOYSA-N
MW399.77 g/mol
LogP6.05
Rot. Bonds3

About 2-benzyl-N-(2,4,5-trichlorophenyl)pyrrolidine-1-carbothioamide

2-benzyl-N-(2,4,5-trichlorophenyl)pyrrolidine-1-carbothioamide (PubChem CID 134109462) has the molecular formula C18H17Cl3N2S and a molecular weight of 399.77 g/mol. Its IUPAC name is 2-benzyl-N-(2,4,5-trichlorophenyl)pyrrolidine-1-carbothioamide.

Molecular Properties

Compound Name2-benzyl-N-(2,4,5-trichlorophenyl)pyrrolidine-1-carbothioamide
PubChem CID134109462
Molecular FormulaC18H17Cl3N2S
Molecular Weight399.77 g/mol
Exact Mass398.02
IUPAC Name2-benzyl-N-(2,4,5-trichlorophenyl)pyrrolidine-1-carbothioamide
SMILESS=C(Nc1cc(Cl)c(Cl)cc1Cl)N1CCCC1Cc1ccccc1
InChIInChI=1S/C18H17Cl3N2S/c19-14-10-16(21)17(11-15(14)20)22-18(24)23-8-4-7-13(23)9-12-5-2-1-3-6-12/h1-3,5-6,10-11,13H,4,7-9H2,(H,22,24)
InChIKeyNWOXSOWRZHTSMI-UHFFFAOYSA-N
XLogP6.05
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.77
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 2-benzyl-N-(2,4,5-trichlorophenyl)pyrrolidine-1-carbothioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-benzyl-N-phenylpyrrolidine-1-carbothioamide
CID 134100768
4-benzyl-N-(2,4,5-trichlorophenyl)piperidine-1-carbothioamide
CID 134103063
N-(2,4-dichlorophenyl)-2-(hydroxymethyl)piperidine-1-carbothioamide
CID 2958699
1-(2-benzylpyrrolidin-1-yl)-3-bromo-2-methylpropan-1-one
CID 159719020
methyl 2-benzylazepane-1-carboxylate
CID 102314657
(2-benzylpyrrolidin-1-yl)-(4-chloro-3-pyridinyl)methanone
CID 81230967
(2R)-N-cyclopropyl-2-[(3-methoxyphenyl)methyl]pyrrolidine-1-carbothioamide
CID 97000744
N-(2,6-dichlorophenyl)-2-[(dimethylamino)methyl]pyrrolidine-1-carbothioamide
CID 63401793
1-(1-benzylpiperidin-4-yl)-3-(2,4,5-trichlorophenyl)urea
CID 23825400
4-benzyl-N-(3,4-dichlorophenyl)piperidine-1-carbothioamide
CID 3383275
[1-(aminomethyl)cyclopentyl]-(2-benzylpyrrolidin-1-yl)methanone
CID 115434974
2-anilino-1-(2-benzylpyrrolidin-1-yl)ethanone;hydrochloride
CID 119701682

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-N-(2,4,5-trichlorophenyl)pyrrolidine-1-carbothioamide?
The IUPAC name of 2-benzyl-N-(2,4,5-trichlorophenyl)pyrrolidine-1-carbothioamide (CID 134109462) is 2-benzyl-N-(2,4,5-trichlorophenyl)pyrrolidine-1-carbothioamide.
What is the SMILES notation for 2-benzyl-N-(2,4,5-trichlorophenyl)pyrrolidine-1-carbothioamide?
The canonical SMILES for 2-benzyl-N-(2,4,5-trichlorophenyl)pyrrolidine-1-carbothioamide is S=C(Nc1cc(Cl)c(Cl)cc1Cl)N1CCCC1Cc1ccccc1.
What is the InChIKey of 2-benzyl-N-(2,4,5-trichlorophenyl)pyrrolidine-1-carbothioamide?
The InChIKey is NWOXSOWRZHTSMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl3N2S/c19-14-10-16(21)17(11-15(14)20)22-18(24)23-8-4-7-13(23)9-12-5-2-1-3-6-12/h1-3,5-6,10-11,13H,4,7-9H2,(H,22,24).
What are the key properties of 2-benzyl-N-(2,4,5-trichlorophenyl)pyrrolidine-1-carbothioamide?
2-benzyl-N-(2,4,5-trichlorophenyl)pyrrolidine-1-carbothioamide has a molecular weight of 399.77 g/mol, XLogP of 6.05, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-N-(2,4,5-trichlorophenyl)pyrrolidine-1-carbothioamide is sourced from PubChem (CID 134109462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).