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

C16H24N2O3S — CID 108900776

IUPAC1-(1,1-dioxothiolan-3-yl)-1-ethyl-3-[2-(3-methylphenyl)ethyl]urea
SMILESCCN(C(=O)NCCc1cccc(C)c1)C1CCS(=O)(=O)C1
InChIInChI=1S/C16H24N2O3S/c1-3-18(15-8-10-22(20,21)12-15)16(19)17-9-7-14-6-4-5-13(2)11-14/h4-6,11,15H,3,7-10,12H2,1-2H3,(H,17,19)
InChIKeyPLDGDKFTPDRBKC-UHFFFAOYSA-N
MW324.45 g/mol
LogP1.76
Rot. Bonds5

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

1-(1,1-dioxothiolan-3-yl)-1-ethyl-3-[2-(3-methylphenyl)ethyl]urea (PubChem CID 108900776) has the molecular formula C16H24N2O3S and a molecular weight of 324.45 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-1-ethyl-3-[2-(3-methylphenyl)ethyl]urea.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-1-ethyl-3-[2-(3-methylphenyl)ethyl]urea
PubChem CID108900776
Molecular FormulaC16H24N2O3S
Molecular Weight324.45 g/mol
Exact Mass324.15
IUPAC Name1-(1,1-dioxothiolan-3-yl)-1-ethyl-3-[2-(3-methylphenyl)ethyl]urea
SMILESCCN(C(=O)NCCc1cccc(C)c1)C1CCS(=O)(=O)C1
InChIInChI=1S/C16H24N2O3S/c1-3-18(15-8-10-22(20,21)12-15)16(19)17-9-7-14-6-4-5-13(2)11-14/h4-6,11,15H,3,7-10,12H2,1-2H3,(H,17,19)
InChIKeyPLDGDKFTPDRBKC-UHFFFAOYSA-N
XLogP1.76
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.45
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-(3-chlorophenyl)ethyl]-N'-(1,1-dioxothiolan-3-yl)-N'-ethyloxamide
CID 108986044
3-[(3-bromophenyl)methyl]-1-(1,1-dioxothiolan-3-yl)-1-ethylurea
CID 108898907
3-[2-(2-chlorophenyl)ethyl]-1-(1,1-dioxothiolan-3-yl)-1-ethylurea
CID 108900318
N-[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl]-3-methylbenzamide
CID 112994246
1-(1,1-dioxothiolan-3-yl)-3-[2-(3-fluorophenyl)ethyl]-1-(2-methoxyethyl)urea
CID 108901231
2-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-[(3-methylphenyl)methyl]acetamide
CID 108996895
1-(1,1-dioxothiolan-3-yl)-1-ethyl-3-[2-(3-methoxyphenoxy)ethyl]urea
CID 112971534
3-[acetyl-(1,1-dioxothiolan-3-yl)amino]-N-[(3-methylphenyl)methyl]propanamide
CID 113121597
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[2-(3-methoxyphenyl)ethylamino]acetamide
CID 109000857
N-(1,1-dioxothiolan-3-yl)-N-ethyl-5-methyl-1-(3-methylphenyl)pyrazole-3-carboxamide
CID 110372840
1-(1,1-dioxothiolan-3-yl)-1-ethyl-3-(3-methylbutyl)urea
CID 110299715
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(N-ethyl-3-methylanilino)acetamide
CID 109003580

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)-1-ethyl-3-[2-(3-methylphenyl)ethyl]urea?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-1-ethyl-3-[2-(3-methylphenyl)ethyl]urea (CID 108900776) is 1-(1,1-dioxothiolan-3-yl)-1-ethyl-3-[2-(3-methylphenyl)ethyl]urea.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-1-ethyl-3-[2-(3-methylphenyl)ethyl]urea?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-1-ethyl-3-[2-(3-methylphenyl)ethyl]urea is CCN(C(=O)NCCc1cccc(C)c1)C1CCS(=O)(=O)C1.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-1-ethyl-3-[2-(3-methylphenyl)ethyl]urea?
The InChIKey is PLDGDKFTPDRBKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3S/c1-3-18(15-8-10-22(20,21)12-15)16(19)17-9-7-14-6-4-5-13(2)11-14/h4-6,11,15H,3,7-10,12H2,1-2H3,(H,17,19).
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-1-ethyl-3-[2-(3-methylphenyl)ethyl]urea?
1-(1,1-dioxothiolan-3-yl)-1-ethyl-3-[2-(3-methylphenyl)ethyl]urea has a molecular weight of 324.45 g/mol, XLogP of 1.76, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothiolan-3-yl)-1-ethyl-3-[2-(3-methylphenyl)ethyl]urea is sourced from PubChem (CID 108900776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).