1,1-dioxo-N-[4-(propylaminomethyl)phenyl]thiolane-3-carboxamide

C15H22N2O3S — CID 106910300

IUPAC1,1-dioxo-N-[4-(propylaminomethyl)phenyl]thiolane-3-carboxamide
SMILESCCCNCc1ccc(NC(=O)C2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C15H22N2O3S/c1-2-8-16-10-12-3-5-14(6-4-12)17-15(18)13-7-9-21(19,20)11-13/h3-6,13,16H,2,7-11H2,1H3,(H,17,18)
InChIKeyZKUHYDOKCSRPRY-UHFFFAOYSA-N
MW310.42 g/mol
LogP1.56
Rot. Bonds6

About 1,1-dioxo-N-[4-(propylaminomethyl)phenyl]thiolane-3-carboxamide

1,1-dioxo-N-[4-(propylaminomethyl)phenyl]thiolane-3-carboxamide (PubChem CID 106910300) has the molecular formula C15H22N2O3S and a molecular weight of 310.42 g/mol. Its IUPAC name is 1,1-dioxo-N-[4-(propylaminomethyl)phenyl]thiolane-3-carboxamide.

Molecular Properties

Compound Name1,1-dioxo-N-[4-(propylaminomethyl)phenyl]thiolane-3-carboxamide
PubChem CID106910300
Molecular FormulaC15H22N2O3S
Molecular Weight310.42 g/mol
Exact Mass310.14
IUPAC Name1,1-dioxo-N-[4-(propylaminomethyl)phenyl]thiolane-3-carboxamide
SMILESCCCNCc1ccc(NC(=O)C2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C15H22N2O3S/c1-2-8-16-10-12-3-5-14(6-4-12)17-15(18)13-7-9-21(19,20)11-13/h3-6,13,16H,2,7-11H2,1H3,(H,17,18)
InChIKeyZKUHYDOKCSRPRY-UHFFFAOYSA-N
XLogP1.56
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1,1-dioxo-N-[4-(propylaminomethyl)phenyl]thiolane-3-carboxamide 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

N-[4-(hydroxymethyl)phenyl]-1,1-dioxothiolane-3-carboxamide
CID 64793559
1,1-dioxo-N-[4-(2-trimethylsilylethyl)phenyl]thiolane-3-carboxamide
CID 126819818
N-(3-amino-4-ethylphenyl)-1,1-dioxothiolane-3-carboxamide
CID 62057642
(3S)-1,1-dioxo-N-(4-propan-2-ylphenyl)thiolane-3-carboxamide
CID 51463150
5-methyl-N-[4-(propylaminomethyl)phenyl]oxolane-2-carboxamide
CID 106910354
(3R)-N-(3-fluoro-4-methylphenyl)-1,1-dioxothiolane-3-carboxamide
CID 9081263
N-[[4-(hydroxymethyl)phenyl]methyl]-1,1-dioxothiolane-3-carboxamide
CID 107231377
N-[3-(methylaminomethyl)phenyl]-1,1-dioxothiolane-3-carboxamide;hydrochloride
CID 119441093
N-[4-[(3-methylpiperidin-1-yl)methyl]phenyl]-1,1-dioxothiolane-3-carboxamide
CID 55714823
N-(3,4-dichlorophenyl)-1,1-dioxothiolane-3-carboxamide
CID 17466033
1,1-dioxo-N-(4-sulfamoylphenyl)thiolane-3-carboxamide
CID 60674860
N-(3-acetamidophenyl)-1,1-dioxothiolane-3-carboxamide
CID 18089391

Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-N-[4-(propylaminomethyl)phenyl]thiolane-3-carboxamide?
The IUPAC name of 1,1-dioxo-N-[4-(propylaminomethyl)phenyl]thiolane-3-carboxamide (CID 106910300) is 1,1-dioxo-N-[4-(propylaminomethyl)phenyl]thiolane-3-carboxamide.
What is the SMILES notation for 1,1-dioxo-N-[4-(propylaminomethyl)phenyl]thiolane-3-carboxamide?
The canonical SMILES for 1,1-dioxo-N-[4-(propylaminomethyl)phenyl]thiolane-3-carboxamide is CCCNCc1ccc(NC(=O)C2CCS(=O)(=O)C2)cc1.
What is the InChIKey of 1,1-dioxo-N-[4-(propylaminomethyl)phenyl]thiolane-3-carboxamide?
The InChIKey is ZKUHYDOKCSRPRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3S/c1-2-8-16-10-12-3-5-14(6-4-12)17-15(18)13-7-9-21(19,20)11-13/h3-6,13,16H,2,7-11H2,1H3,(H,17,18).
What are the key properties of 1,1-dioxo-N-[4-(propylaminomethyl)phenyl]thiolane-3-carboxamide?
1,1-dioxo-N-[4-(propylaminomethyl)phenyl]thiolane-3-carboxamide has a molecular weight of 310.42 g/mol, XLogP of 1.56, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-N-[4-(propylaminomethyl)phenyl]thiolane-3-carboxamide is sourced from PubChem (CID 106910300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).