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

C16H24ClN3O3S — CID 108898708

IUPAC3-[(3-chlorophenyl)methyl]-1-[2-(dimethylamino)ethyl]-1-(1,1-dioxothiolan-3-yl)urea
SMILESCN(C)CCN(C(=O)NCc1cccc(Cl)c1)C1CCS(=O)(=O)C1
InChIInChI=1S/C16H24ClN3O3S/c1-19(2)7-8-20(15-6-9-24(22,23)12-15)16(21)18-11-13-4-3-5-14(17)10-13/h3-5,10,15H,6-9,11-12H2,1-2H3,(H,18,21)
InChIKeyOLZVQNVNQLEYDT-UHFFFAOYSA-N
MW373.91 g/mol
LogP1.60
Rot. Bonds6

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

3-[(3-chlorophenyl)methyl]-1-[2-(dimethylamino)ethyl]-1-(1,1-dioxothiolan-3-yl)urea (PubChem CID 108898708) has the molecular formula C16H24ClN3O3S and a molecular weight of 373.91 g/mol. Its IUPAC name is 3-[(3-chlorophenyl)methyl]-1-[2-(dimethylamino)ethyl]-1-(1,1-dioxothiolan-3-yl)urea.

Molecular Properties

Compound Name3-[(3-chlorophenyl)methyl]-1-[2-(dimethylamino)ethyl]-1-(1,1-dioxothiolan-3-yl)urea
PubChem CID108898708
Molecular FormulaC16H24ClN3O3S
Molecular Weight373.91 g/mol
Exact Mass373.12
IUPAC Name3-[(3-chlorophenyl)methyl]-1-[2-(dimethylamino)ethyl]-1-(1,1-dioxothiolan-3-yl)urea
SMILESCN(C)CCN(C(=O)NCc1cccc(Cl)c1)C1CCS(=O)(=O)C1
InChIInChI=1S/C16H24ClN3O3S/c1-19(2)7-8-20(15-6-9-24(22,23)12-15)16(21)18-11-13-4-3-5-14(17)10-13/h3-5,10,15H,6-9,11-12H2,1-2H3,(H,18,21)
InChIKeyOLZVQNVNQLEYDT-UHFFFAOYSA-N
XLogP1.60
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.91
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-benzyl-1-[2-(dimethylamino)ethyl]-1-(1,1-dioxothiolan-3-yl)urea
CID 108871318
3-[(3-bromophenyl)methyl]-1-(1,1-dioxothiolan-3-yl)-1-ethylurea
CID 108898907
N-[2-(3-chlorophenyl)ethyl]-N'-(1,1-dioxothiolan-3-yl)-N'-ethyloxamide
CID 108986044
3-chloro-N-(1,1-dioxothiolan-3-yl)-N-ethylbenzamide
CID 18573581
1-[(3-chlorophenyl)methyl]-3-(1,1-dioxothiolan-3-yl)urea
CID 47133469
1-[2-(dimethylamino)ethyl]-1-(1,1-dioxothiolan-3-yl)-3-[2-(2-fluorophenyl)ethyl]urea
CID 108900078
N-[(3-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-4-methoxybenzamide
CID 3834147
1-[2-(dimethylamino)ethyl]-1-(1,1-dioxothiolan-3-yl)-3-[3-(4-methylphenyl)-3-oxopropyl]urea
CID 108874622
3-[acetyl-(1,1-dioxothiolan-3-yl)amino]-N-[(3-methylphenyl)methyl]propanamide
CID 113121597
1-[2-(dimethylamino)ethyl]-1-(1,1-dioxothiolan-3-yl)-3-[2-(2-methoxyphenyl)ethyl]urea
CID 108899906
3-[(3,5-dimethoxyphenyl)methyl]-1-[(3S)-1,1-dioxothiolan-3-yl]-1-(2-hydroxyethyl)urea
CID 126439055
3-chloro-N-[(4-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)benzamide
CID 3708910

Frequently Asked Questions

What is the IUPAC name of 3-[(3-chlorophenyl)methyl]-1-[2-(dimethylamino)ethyl]-1-(1,1-dioxothiolan-3-yl)urea?
The IUPAC name of 3-[(3-chlorophenyl)methyl]-1-[2-(dimethylamino)ethyl]-1-(1,1-dioxothiolan-3-yl)urea (CID 108898708) is 3-[(3-chlorophenyl)methyl]-1-[2-(dimethylamino)ethyl]-1-(1,1-dioxothiolan-3-yl)urea.
What is the SMILES notation for 3-[(3-chlorophenyl)methyl]-1-[2-(dimethylamino)ethyl]-1-(1,1-dioxothiolan-3-yl)urea?
The canonical SMILES for 3-[(3-chlorophenyl)methyl]-1-[2-(dimethylamino)ethyl]-1-(1,1-dioxothiolan-3-yl)urea is CN(C)CCN(C(=O)NCc1cccc(Cl)c1)C1CCS(=O)(=O)C1.
What is the InChIKey of 3-[(3-chlorophenyl)methyl]-1-[2-(dimethylamino)ethyl]-1-(1,1-dioxothiolan-3-yl)urea?
The InChIKey is OLZVQNVNQLEYDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24ClN3O3S/c1-19(2)7-8-20(15-6-9-24(22,23)12-15)16(21)18-11-13-4-3-5-14(17)10-13/h3-5,10,15H,6-9,11-12H2,1-2H3,(H,18,21).
What are the key properties of 3-[(3-chlorophenyl)methyl]-1-[2-(dimethylamino)ethyl]-1-(1,1-dioxothiolan-3-yl)urea?
3-[(3-chlorophenyl)methyl]-1-[2-(dimethylamino)ethyl]-1-(1,1-dioxothiolan-3-yl)urea has a molecular weight of 373.91 g/mol, XLogP of 1.60, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chlorophenyl)methyl]-1-[2-(dimethylamino)ethyl]-1-(1,1-dioxothiolan-3-yl)urea is sourced from PubChem (CID 108898708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).