N-benzyl-N'-(1,1-dioxothiolan-3-yl)-N'-ethylpropanediamide

C16H22N2O4S — CID 108945230

IUPACN-benzyl-N'-(1,1-dioxothiolan-3-yl)-N'-ethylpropanediamide
SMILESCCN(C(=O)CC(=O)NCc1ccccc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C16H22N2O4S/c1-2-18(14-8-9-23(21,22)12-14)16(20)10-15(19)17-11-13-6-4-3-5-7-13/h3-7,14H,2,8-12H2,1H3,(H,17,19)
InChIKeyKIYFTDFQLYTGFQ-UHFFFAOYSA-N
MW338.43 g/mol
LogP0.73
Rot. Bonds6

About N-benzyl-N'-(1,1-dioxothiolan-3-yl)-N'-ethylpropanediamide

N-benzyl-N'-(1,1-dioxothiolan-3-yl)-N'-ethylpropanediamide (PubChem CID 108945230) has the molecular formula C16H22N2O4S and a molecular weight of 338.43 g/mol. Its IUPAC name is N-benzyl-N'-(1,1-dioxothiolan-3-yl)-N'-ethylpropanediamide.

Molecular Properties

Compound NameN-benzyl-N'-(1,1-dioxothiolan-3-yl)-N'-ethylpropanediamide
PubChem CID108945230
Molecular FormulaC16H22N2O4S
Molecular Weight338.43 g/mol
Exact Mass338.13
IUPAC NameN-benzyl-N'-(1,1-dioxothiolan-3-yl)-N'-ethylpropanediamide
SMILESCCN(C(=O)CC(=O)NCc1ccccc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C16H22N2O4S/c1-2-18(14-8-9-23(21,22)12-14)16(20)10-15(19)17-11-13-6-4-3-5-7-13/h3-7,14H,2,8-12H2,1H3,(H,17,19)
InChIKeyKIYFTDFQLYTGFQ-UHFFFAOYSA-N
XLogP0.73
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.43
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze N-benzyl-N'-(1,1-dioxothiolan-3-yl)-N'-ethylpropanediamide 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'-(1,1-dioxothiolan-3-yl)-N'-ethyl-N-[(4-methylphenyl)methyl]propanediamide
CID 108945732
N'-(1,1-dioxothiolan-3-yl)-N'-ethyl-N-(pyridin-2-ylmethyl)propanediamide
CID 108947458
3-benzyl-1-[(3R)-1,1-dioxothiolan-3-yl]-1-ethylthiourea
CID 8770076
N-[(3,4-dimethoxyphenyl)methyl]-N'-(1,1-dioxothiolan-3-yl)-N'-ethylpropanediamide
CID 108949884
N-benzyl-N'-(1,1-dioxothiolan-3-yl)-N'-ethyl-N-methylpropanediamide
CID 108946063
N-benzyl-2-[2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethoxy]benzamide
CID 40919641
N-[2-(4-chlorophenyl)ethyl]-N'-(1,1-dioxothiolan-3-yl)-N'-ethylpropanediamide
CID 108949775
3-benzyl-1-[2-(dimethylamino)ethyl]-1-(1,1-dioxothiolan-3-yl)urea
CID 108871318
N-(2,6-difluorophenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-ethylpropanediamide
CID 108950205
N-(1,1-dioxothiolan-3-yl)-N-ethyl-3-phenylmethoxypropanamide
CID 60546311
1-benzyl-3-(1,1-dioxothiolan-3-yl)-1,3-diethylurea
CID 108988980
3-[(3-bromophenyl)methyl]-1-(1,1-dioxothiolan-3-yl)-1-ethylurea
CID 108898907

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N'-(1,1-dioxothiolan-3-yl)-N'-ethylpropanediamide?
The IUPAC name of N-benzyl-N'-(1,1-dioxothiolan-3-yl)-N'-ethylpropanediamide (CID 108945230) is N-benzyl-N'-(1,1-dioxothiolan-3-yl)-N'-ethylpropanediamide.
What is the SMILES notation for N-benzyl-N'-(1,1-dioxothiolan-3-yl)-N'-ethylpropanediamide?
The canonical SMILES for N-benzyl-N'-(1,1-dioxothiolan-3-yl)-N'-ethylpropanediamide is CCN(C(=O)CC(=O)NCc1ccccc1)C1CCS(=O)(=O)C1.
What is the InChIKey of N-benzyl-N'-(1,1-dioxothiolan-3-yl)-N'-ethylpropanediamide?
The InChIKey is KIYFTDFQLYTGFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O4S/c1-2-18(14-8-9-23(21,22)12-14)16(20)10-15(19)17-11-13-6-4-3-5-7-13/h3-7,14H,2,8-12H2,1H3,(H,17,19).
What are the key properties of N-benzyl-N'-(1,1-dioxothiolan-3-yl)-N'-ethylpropanediamide?
N-benzyl-N'-(1,1-dioxothiolan-3-yl)-N'-ethylpropanediamide has a molecular weight of 338.43 g/mol, XLogP of 0.73, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N'-(1,1-dioxothiolan-3-yl)-N'-ethylpropanediamide is sourced from PubChem (CID 108945230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).