2-[(2-oxo-4-propylpyrrolidin-1-yl)methyl]benzenecarbothioamide

C15H20N2OS — CID 104511863

IUPAC2-[(2-oxo-4-propylpyrrolidin-1-yl)methyl]benzenecarbothioamide
SMILESCCCC1CC(=O)N(Cc2ccccc2C(N)=S)C1
InChIInChI=1S/C15H20N2OS/c1-2-5-11-8-14(18)17(9-11)10-12-6-3-4-7-13(12)15(16)19/h3-4,6-7,11H,2,5,8-10H2,1H3,(H2,16,19)
InChIKeyLWWKVQNLROVGSH-UHFFFAOYSA-N
MW276.40 g/mol
LogP2.47
Rot. Bonds5

About 2-[(2-oxo-4-propylpyrrolidin-1-yl)methyl]benzenecarbothioamide

2-[(2-oxo-4-propylpyrrolidin-1-yl)methyl]benzenecarbothioamide (PubChem CID 104511863) has the molecular formula C15H20N2OS and a molecular weight of 276.40 g/mol. Its IUPAC name is 2-[(2-oxo-4-propylpyrrolidin-1-yl)methyl]benzenecarbothioamide.

Molecular Properties

Compound Name2-[(2-oxo-4-propylpyrrolidin-1-yl)methyl]benzenecarbothioamide
PubChem CID104511863
Molecular FormulaC15H20N2OS
Molecular Weight276.40 g/mol
Exact Mass276.13
IUPAC Name2-[(2-oxo-4-propylpyrrolidin-1-yl)methyl]benzenecarbothioamide
SMILESCCCC1CC(=O)N(Cc2ccccc2C(N)=S)C1
InChIInChI=1S/C15H20N2OS/c1-2-5-11-8-14(18)17(9-11)10-12-6-3-4-7-13(12)15(16)19/h3-4,6-7,11H,2,5,8-10H2,1H3,(H2,16,19)
InChIKeyLWWKVQNLROVGSH-UHFFFAOYSA-N
XLogP2.47
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.40
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[(2-oxo-4-propylpyrrolidin-1-yl)methyl]benzenecarbothioamide 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

4-methoxy-3-[(2-oxo-4-propylpyrrolidin-1-yl)methyl]benzenecarbothioamide
CID 104511862
2-[(4-ethyl-2-oxopyrrolidin-1-yl)methyl]benzoic acid
CID 10106013
4-(aminomethyl)-1-[(2-ethylphenyl)methyl]pyrrolidin-2-one
CID 64695007
(4R)-1-(1H-indol-7-ylmethyl)-4-propylpyrrolidin-2-one
CID 93009561
3-fluoro-5-[(2-oxo-4-propylpyrrolidin-1-yl)methyl]benzenecarbothioamide
CID 104511879
1-[[4-(aminomethyl)phenyl]methyl]-4-propylpyrrolidin-2-one
CID 104510978
1-[(2-amino-5-fluorophenyl)methyl]-4-propylpyrrolidin-2-one
CID 104510823
2-[(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)methyl]benzenecarbothioamide
CID 79181265
1-[[2-(ethylamino)-3-pyridinyl]methyl]-4-propylpyrrolidin-2-one
CID 104512683
4-amino-1-[(2-ethylphenyl)methyl]pyrrolidin-2-one
CID 64693717
1-[(2-hydrazinyl-3-nitrophenyl)methyl]-4-propylpyrrolidin-2-one
CID 107353265
4-propyl-1-[[2-(propylamino)-3-pyridinyl]methyl]pyrrolidin-2-one
CID 104512672

Frequently Asked Questions

What is the IUPAC name of 2-[(2-oxo-4-propylpyrrolidin-1-yl)methyl]benzenecarbothioamide?
The IUPAC name of 2-[(2-oxo-4-propylpyrrolidin-1-yl)methyl]benzenecarbothioamide (CID 104511863) is 2-[(2-oxo-4-propylpyrrolidin-1-yl)methyl]benzenecarbothioamide.
What is the SMILES notation for 2-[(2-oxo-4-propylpyrrolidin-1-yl)methyl]benzenecarbothioamide?
The canonical SMILES for 2-[(2-oxo-4-propylpyrrolidin-1-yl)methyl]benzenecarbothioamide is CCCC1CC(=O)N(Cc2ccccc2C(N)=S)C1.
What is the InChIKey of 2-[(2-oxo-4-propylpyrrolidin-1-yl)methyl]benzenecarbothioamide?
The InChIKey is LWWKVQNLROVGSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2OS/c1-2-5-11-8-14(18)17(9-11)10-12-6-3-4-7-13(12)15(16)19/h3-4,6-7,11H,2,5,8-10H2,1H3,(H2,16,19).
What are the key properties of 2-[(2-oxo-4-propylpyrrolidin-1-yl)methyl]benzenecarbothioamide?
2-[(2-oxo-4-propylpyrrolidin-1-yl)methyl]benzenecarbothioamide has a molecular weight of 276.40 g/mol, XLogP of 2.47, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-oxo-4-propylpyrrolidin-1-yl)methyl]benzenecarbothioamide is sourced from PubChem (CID 104511863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).