2-benzyl-N-phenylpyrrolidine-1-carbothioamide

C18H20N2S — CID 134100768

IUPAC2-benzyl-N-phenylpyrrolidine-1-carbothioamide
SMILESS=C(Nc1ccccc1)N1CCCC1Cc1ccccc1
InChIInChI=1S/C18H20N2S/c21-18(19-16-10-5-2-6-11-16)20-13-7-12-17(20)14-15-8-3-1-4-9-15/h1-6,8-11,17H,7,12-14H2,(H,19,21)
InChIKeyQGODXPKQAQGHTB-UHFFFAOYSA-N
MW296.44 g/mol
LogP4.09
Rot. Bonds3

About 2-benzyl-N-phenylpyrrolidine-1-carbothioamide

2-benzyl-N-phenylpyrrolidine-1-carbothioamide (PubChem CID 134100768) has the molecular formula C18H20N2S and a molecular weight of 296.44 g/mol. Its IUPAC name is 2-benzyl-N-phenylpyrrolidine-1-carbothioamide.

Molecular Properties

Compound Name2-benzyl-N-phenylpyrrolidine-1-carbothioamide
PubChem CID134100768
Molecular FormulaC18H20N2S
Molecular Weight296.44 g/mol
Exact Mass296.13
IUPAC Name2-benzyl-N-phenylpyrrolidine-1-carbothioamide
SMILESS=C(Nc1ccccc1)N1CCCC1Cc1ccccc1
InChIInChI=1S/C18H20N2S/c21-18(19-16-10-5-2-6-11-16)20-13-7-12-17(20)14-15-8-3-1-4-9-15/h1-6,8-11,17H,7,12-14H2,(H,19,21)
InChIKeyQGODXPKQAQGHTB-UHFFFAOYSA-N
XLogP4.09
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.44
LogP ≤ 54.09
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

2-benzyl-N-(2,4,5-trichlorophenyl)pyrrolidine-1-carbothioamide
CID 134109462
2-[(4-fluorophenyl)methyl]-N-phenylpyrrolidine-1-carboxamide
CID 110601869
N-phenyl-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carbothioamide
CID 113241526
2-anilino-1-(2-benzylpyrrolidin-1-yl)ethanone;hydrochloride
CID 119701682
1-(2-benzylpyrrolidin-1-yl)-3-bromo-2-methylpropan-1-one
CID 159719020
2-benzyl-N-[4-(cyanomethylsulfonyl)phenyl]pyrrolidine-1-carboxamide
CID 119035124
(2S)-2-benzyl-N-[4-(cyanomethylsulfonyl)phenyl]pyrrolidine-1-carboxamide
CID 100696892
[(2S)-2-benzylpiperidin-1-yl]-phenylmethanone
CID 155929798
methyl 2-benzylazepane-1-carboxylate
CID 102314657
2-[2-[(2S)-2-benzylpyrrolidin-1-yl]-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide
CID 51873297
(2R)-N-cyclopropyl-2-[(3-methoxyphenyl)methyl]pyrrolidine-1-carbothioamide
CID 97000744
(2-benzylpyrrolidin-1-yl)-piperidin-3-ylmethanone
CID 60940057

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-N-phenylpyrrolidine-1-carbothioamide?
The IUPAC name of 2-benzyl-N-phenylpyrrolidine-1-carbothioamide (CID 134100768) is 2-benzyl-N-phenylpyrrolidine-1-carbothioamide.
What is the SMILES notation for 2-benzyl-N-phenylpyrrolidine-1-carbothioamide?
The canonical SMILES for 2-benzyl-N-phenylpyrrolidine-1-carbothioamide is S=C(Nc1ccccc1)N1CCCC1Cc1ccccc1.
What is the InChIKey of 2-benzyl-N-phenylpyrrolidine-1-carbothioamide?
The InChIKey is QGODXPKQAQGHTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2S/c21-18(19-16-10-5-2-6-11-16)20-13-7-12-17(20)14-15-8-3-1-4-9-15/h1-6,8-11,17H,7,12-14H2,(H,19,21).
What are the key properties of 2-benzyl-N-phenylpyrrolidine-1-carbothioamide?
2-benzyl-N-phenylpyrrolidine-1-carbothioamide has a molecular weight of 296.44 g/mol, XLogP of 4.09, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-N-phenylpyrrolidine-1-carbothioamide is sourced from PubChem (CID 134100768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).