3-[2-(2-chlorophenyl)ethyl]-1-(1,1-dioxothiolan-3-yl)-1-ethylurea

C15H21ClN2O3S — CID 108900318

IUPAC3-[2-(2-chlorophenyl)ethyl]-1-(1,1-dioxothiolan-3-yl)-1-ethylurea
SMILESCCN(C(=O)NCCc1ccccc1Cl)C1CCS(=O)(=O)C1
InChIInChI=1S/C15H21ClN2O3S/c1-2-18(13-8-10-22(20,21)11-13)15(19)17-9-7-12-5-3-4-6-14(12)16/h3-6,13H,2,7-11H2,1H3,(H,17,19)
InChIKeyKKYDMLKKDVOBCR-UHFFFAOYSA-N
MW344.86 g/mol
LogP2.10
Rot. Bonds5

About 3-[2-(2-chlorophenyl)ethyl]-1-(1,1-dioxothiolan-3-yl)-1-ethylurea

3-[2-(2-chlorophenyl)ethyl]-1-(1,1-dioxothiolan-3-yl)-1-ethylurea (PubChem CID 108900318) has the molecular formula C15H21ClN2O3S and a molecular weight of 344.86 g/mol. Its IUPAC name is 3-[2-(2-chlorophenyl)ethyl]-1-(1,1-dioxothiolan-3-yl)-1-ethylurea.

Molecular Properties

Compound Name3-[2-(2-chlorophenyl)ethyl]-1-(1,1-dioxothiolan-3-yl)-1-ethylurea
PubChem CID108900318
Molecular FormulaC15H21ClN2O3S
Molecular Weight344.86 g/mol
Exact Mass344.10
IUPAC Name3-[2-(2-chlorophenyl)ethyl]-1-(1,1-dioxothiolan-3-yl)-1-ethylurea
SMILESCCN(C(=O)NCCc1ccccc1Cl)C1CCS(=O)(=O)C1
InChIInChI=1S/C15H21ClN2O3S/c1-2-18(13-8-10-22(20,21)11-13)15(19)17-9-7-12-5-3-4-6-14(12)16/h3-6,13H,2,7-11H2,1H3,(H,17,19)
InChIKeyKKYDMLKKDVOBCR-UHFFFAOYSA-N
XLogP2.10
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.86
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1,1-dioxothiolan-3-yl)-1-ethyl-3-[2-(3-methylphenyl)ethyl]urea
CID 108900776
1-[2-(dimethylamino)ethyl]-1-(1,1-dioxothiolan-3-yl)-3-[2-(2-fluorophenyl)ethyl]urea
CID 108900078
2-chloro-N-[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl]benzamide
CID 112994270
1-[2-(dimethylamino)ethyl]-1-(1,1-dioxothiolan-3-yl)-3-[2-(2-methoxyphenyl)ethyl]urea
CID 108899906
1-(1,1-dioxothiolan-3-yl)-1-ethyl-3-[2-(2-fluorophenoxy)ethyl]urea
CID 112970206
2-[2-(2,4-dichlorophenyl)ethylamino]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
CID 109003507
1-(1,1-dioxothiolan-3-yl)-1-ethyl-3-(3-methylbutyl)urea
CID 110299715
(3R)-N-[(2-chlorophenyl)methyl]-N-ethyl-1,1-dioxothiolan-3-amine
CID 129370050
methyl 2-[[2-(2-chlorophenyl)acetyl]-(1,1-dioxothiolan-3-yl)amino]acetate
CID 43839661
2-amino-3-chloro-N-(1,1-dioxothiolan-3-yl)-N-ethylbenzamide
CID 115540234
3-(4-chlorophenyl)-1-[(2-chlorophenyl)methyl]-1-(1,1-dioxothiolan-3-yl)urea
CID 18883819
2-(2-chlorophenyl)sulfanyl-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
CID 78760290

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-chlorophenyl)ethyl]-1-(1,1-dioxothiolan-3-yl)-1-ethylurea?
The IUPAC name of 3-[2-(2-chlorophenyl)ethyl]-1-(1,1-dioxothiolan-3-yl)-1-ethylurea (CID 108900318) is 3-[2-(2-chlorophenyl)ethyl]-1-(1,1-dioxothiolan-3-yl)-1-ethylurea.
What is the SMILES notation for 3-[2-(2-chlorophenyl)ethyl]-1-(1,1-dioxothiolan-3-yl)-1-ethylurea?
The canonical SMILES for 3-[2-(2-chlorophenyl)ethyl]-1-(1,1-dioxothiolan-3-yl)-1-ethylurea is CCN(C(=O)NCCc1ccccc1Cl)C1CCS(=O)(=O)C1.
What is the InChIKey of 3-[2-(2-chlorophenyl)ethyl]-1-(1,1-dioxothiolan-3-yl)-1-ethylurea?
The InChIKey is KKYDMLKKDVOBCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN2O3S/c1-2-18(13-8-10-22(20,21)11-13)15(19)17-9-7-12-5-3-4-6-14(12)16/h3-6,13H,2,7-11H2,1H3,(H,17,19).
What are the key properties of 3-[2-(2-chlorophenyl)ethyl]-1-(1,1-dioxothiolan-3-yl)-1-ethylurea?
3-[2-(2-chlorophenyl)ethyl]-1-(1,1-dioxothiolan-3-yl)-1-ethylurea has a molecular weight of 344.86 g/mol, XLogP of 2.10, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-chlorophenyl)ethyl]-1-(1,1-dioxothiolan-3-yl)-1-ethylurea is sourced from PubChem (CID 108900318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).