3-benzyl-1-[2-(dimethylamino)ethyl]-1-(1,1-dioxothiolan-3-yl)urea

C16H25N3O3S — CID 108871318

IUPAC3-benzyl-1-[2-(dimethylamino)ethyl]-1-(1,1-dioxothiolan-3-yl)urea
SMILESCN(C)CCN(C(=O)NCc1ccccc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C16H25N3O3S/c1-18(2)9-10-19(15-8-11-23(21,22)13-15)16(20)17-12-14-6-4-3-5-7-14/h3-7,15H,8-13H2,1-2H3,(H,17,20)
InChIKeyBEKXINJYVDVXHN-UHFFFAOYSA-N
MW339.46 g/mol
LogP0.95
Rot. Bonds6

About 3-benzyl-1-[2-(dimethylamino)ethyl]-1-(1,1-dioxothiolan-3-yl)urea

3-benzyl-1-[2-(dimethylamino)ethyl]-1-(1,1-dioxothiolan-3-yl)urea (PubChem CID 108871318) has the molecular formula C16H25N3O3S and a molecular weight of 339.46 g/mol. Its IUPAC name is 3-benzyl-1-[2-(dimethylamino)ethyl]-1-(1,1-dioxothiolan-3-yl)urea.

Molecular Properties

Compound Name3-benzyl-1-[2-(dimethylamino)ethyl]-1-(1,1-dioxothiolan-3-yl)urea
PubChem CID108871318
Molecular FormulaC16H25N3O3S
Molecular Weight339.46 g/mol
Exact Mass339.16
IUPAC Name3-benzyl-1-[2-(dimethylamino)ethyl]-1-(1,1-dioxothiolan-3-yl)urea
SMILESCN(C)CCN(C(=O)NCc1ccccc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C16H25N3O3S/c1-18(2)9-10-19(15-8-11-23(21,22)13-15)16(20)17-12-14-6-4-3-5-7-14/h3-7,15H,8-13H2,1-2H3,(H,17,20)
InChIKeyBEKXINJYVDVXHN-UHFFFAOYSA-N
XLogP0.95
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.46
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-benzyl-1-[2-(dimethylamino)ethyl]-1-(1,1-dioxothiolan-3-yl)urea 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

3-[(3-chlorophenyl)methyl]-1-[2-(dimethylamino)ethyl]-1-(1,1-dioxothiolan-3-yl)urea
CID 108898708
1-[2-(dimethylamino)ethyl]-1-(1,1-dioxothiolan-3-yl)-3-[2-(2-fluorophenyl)ethyl]urea
CID 108900078
1-[2-(dimethylamino)ethyl]-1-(1,1-dioxothiolan-3-yl)-3-[2-(2-methoxyphenyl)ethyl]urea
CID 108899906
N-benzyl-N'-(1,1-dioxothiolan-3-yl)-N'-ethylpropanediamide
CID 108945230
3-benzyl-1-[(3R)-1,1-dioxothiolan-3-yl]-1-ethylthiourea
CID 8770076
(Z)-N-benzyl-2-cyano-3-[2-(dimethylamino)ethyl-(1,1-dioxothiolan-3-yl)amino]prop-2-enamide
CID 108842277
1-[2-(dimethylamino)ethyl]-1-(1,1-dioxothiolan-3-yl)-3-[3-(4-methylphenyl)-3-oxopropyl]urea
CID 108874622
3-[(3-bromophenyl)methyl]-1-(1,1-dioxothiolan-3-yl)-1-ethylurea
CID 108898907
N'-[2-(dimethylamino)ethyl]-N'-(1,1-dioxothiolan-3-yl)-N-ethyl-N-phenyloxamide
CID 108518612
2-N-benzyl-1-N-(1,1-dioxothiolan-3-yl)-1-N-methylcyclopropane-1,2-dicarboxamide
CID 109134992
3-(benzylcarbamoylamino)-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide
CID 24679487
3-[(3,5-dimethoxyphenyl)methyl]-1-[(3S)-1,1-dioxothiolan-3-yl]-1-(2-hydroxyethyl)urea
CID 126439055

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-1-[2-(dimethylamino)ethyl]-1-(1,1-dioxothiolan-3-yl)urea?
The IUPAC name of 3-benzyl-1-[2-(dimethylamino)ethyl]-1-(1,1-dioxothiolan-3-yl)urea (CID 108871318) is 3-benzyl-1-[2-(dimethylamino)ethyl]-1-(1,1-dioxothiolan-3-yl)urea.
What is the SMILES notation for 3-benzyl-1-[2-(dimethylamino)ethyl]-1-(1,1-dioxothiolan-3-yl)urea?
The canonical SMILES for 3-benzyl-1-[2-(dimethylamino)ethyl]-1-(1,1-dioxothiolan-3-yl)urea is CN(C)CCN(C(=O)NCc1ccccc1)C1CCS(=O)(=O)C1.
What is the InChIKey of 3-benzyl-1-[2-(dimethylamino)ethyl]-1-(1,1-dioxothiolan-3-yl)urea?
The InChIKey is BEKXINJYVDVXHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O3S/c1-18(2)9-10-19(15-8-11-23(21,22)13-15)16(20)17-12-14-6-4-3-5-7-14/h3-7,15H,8-13H2,1-2H3,(H,17,20).
What are the key properties of 3-benzyl-1-[2-(dimethylamino)ethyl]-1-(1,1-dioxothiolan-3-yl)urea?
3-benzyl-1-[2-(dimethylamino)ethyl]-1-(1,1-dioxothiolan-3-yl)urea has a molecular weight of 339.46 g/mol, XLogP of 0.95, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-1-[2-(dimethylamino)ethyl]-1-(1,1-dioxothiolan-3-yl)urea is sourced from PubChem (CID 108871318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).