1-benzyl-3-(1,1-dioxothiolan-3-yl)-1,3-diethylurea

C16H24N2O3S — CID 108988980

IUPAC1-benzyl-3-(1,1-dioxothiolan-3-yl)-1,3-diethylurea
SMILESCCN(Cc1ccccc1)C(=O)N(CC)C1CCS(=O)(=O)C1
InChIInChI=1S/C16H24N2O3S/c1-3-17(12-14-8-6-5-7-9-14)16(19)18(4-2)15-10-11-22(20,21)13-15/h5-9,15H,3-4,10-13H2,1-2H3
InChIKeyFUVGGAXUMCPMAG-UHFFFAOYSA-N
MW324.45 g/mol
LogP2.14
Rot. Bonds5

About 1-benzyl-3-(1,1-dioxothiolan-3-yl)-1,3-diethylurea

1-benzyl-3-(1,1-dioxothiolan-3-yl)-1,3-diethylurea (PubChem CID 108988980) has the molecular formula C16H24N2O3S and a molecular weight of 324.45 g/mol. Its IUPAC name is 1-benzyl-3-(1,1-dioxothiolan-3-yl)-1,3-diethylurea.

Molecular Properties

Compound Name1-benzyl-3-(1,1-dioxothiolan-3-yl)-1,3-diethylurea
PubChem CID108988980
Molecular FormulaC16H24N2O3S
Molecular Weight324.45 g/mol
Exact Mass324.15
IUPAC Name1-benzyl-3-(1,1-dioxothiolan-3-yl)-1,3-diethylurea
SMILESCCN(Cc1ccccc1)C(=O)N(CC)C1CCS(=O)(=O)C1
InChIInChI=1S/C16H24N2O3S/c1-3-17(12-14-8-6-5-7-9-14)16(19)18(4-2)15-10-11-22(20,21)13-15/h5-9,15H,3-4,10-13H2,1-2H3
InChIKeyFUVGGAXUMCPMAG-UHFFFAOYSA-N
XLogP2.14
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.45
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1,1-dioxothiolan-3-yl)-1,3,3-triethylurea
CID 108989786
N-benzyl-N'-(1,1-dioxothiolan-3-yl)-N'-ethyl-N-methylpropanediamide
CID 108946063
N-benzyl-N-[(3R)-1,1-dioxothiolan-3-yl]benzamide
CID 7198186
2-[[benzyl(ethyl)carbamoyl]-cyclopropylamino]acetic acid
CID 61186434
N',N'-dibenzyl-N-(1,1-dioxothiolan-3-yl)-N-(2-methoxyethyl)oxamide
CID 108523631
N-benzyl-N'-(1,1-dioxothiolan-3-yl)-N'-ethylpropanediamide
CID 108945230
N-benzyl-N-(1,1-dioxothiolan-3-yl)-4-fluorobenzamide
CID 665750
3-benzyl-1-[(3R)-1,1-dioxothiolan-3-yl]-1-ethylthiourea
CID 8770076
N-benzyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-methylbenzamide
CID 40561453
N-(1,1-dioxothiolan-3-yl)-N-ethyl-3-phenylmethoxypropanamide
CID 60546311
6-[benzyl(methyl)amino]-N-(1,1-dioxothiolan-3-yl)-N-ethylpyridine-3-carboxamide
CID 109156279
2-(N-benzyl-3-methylanilino)-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
CID 42921575

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(1,1-dioxothiolan-3-yl)-1,3-diethylurea?
The IUPAC name of 1-benzyl-3-(1,1-dioxothiolan-3-yl)-1,3-diethylurea (CID 108988980) is 1-benzyl-3-(1,1-dioxothiolan-3-yl)-1,3-diethylurea.
What is the SMILES notation for 1-benzyl-3-(1,1-dioxothiolan-3-yl)-1,3-diethylurea?
The canonical SMILES for 1-benzyl-3-(1,1-dioxothiolan-3-yl)-1,3-diethylurea is CCN(Cc1ccccc1)C(=O)N(CC)C1CCS(=O)(=O)C1.
What is the InChIKey of 1-benzyl-3-(1,1-dioxothiolan-3-yl)-1,3-diethylurea?
The InChIKey is FUVGGAXUMCPMAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3S/c1-3-17(12-14-8-6-5-7-9-14)16(19)18(4-2)15-10-11-22(20,21)13-15/h5-9,15H,3-4,10-13H2,1-2H3.
What are the key properties of 1-benzyl-3-(1,1-dioxothiolan-3-yl)-1,3-diethylurea?
1-benzyl-3-(1,1-dioxothiolan-3-yl)-1,3-diethylurea has a molecular weight of 324.45 g/mol, XLogP of 2.14, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(1,1-dioxothiolan-3-yl)-1,3-diethylurea is sourced from PubChem (CID 108988980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).