1-[(3S)-1,1-dioxothiolan-3-yl]-3-(4-ethoxy-2-methylphenyl)-1-propylurea

C17H26N2O4S — CID 97098685

IUPAC1-[(3S)-1,1-dioxothiolan-3-yl]-3-(4-ethoxy-2-methylphenyl)-1-propylurea
SMILESCCCN(C(=O)Nc1ccc(OCC)cc1C)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C17H26N2O4S/c1-4-9-19(14-8-10-24(21,22)12-14)17(20)18-16-7-6-15(23-5-2)11-13(16)3/h6-7,11,14H,4-5,8-10,12H2,1-3H3,(H,18,20)/t14-/m0/s1
InChIKeyMYGJNBNXRGKOON-AWEZNQCLSA-N
MW354.47 g/mol
LogP2.82
Rot. Bonds6

About 1-[(3S)-1,1-dioxothiolan-3-yl]-3-(4-ethoxy-2-methylphenyl)-1-propylurea

1-[(3S)-1,1-dioxothiolan-3-yl]-3-(4-ethoxy-2-methylphenyl)-1-propylurea (PubChem CID 97098685) has the molecular formula C17H26N2O4S and a molecular weight of 354.47 g/mol. Its IUPAC name is 1-[(3S)-1,1-dioxothiolan-3-yl]-3-(4-ethoxy-2-methylphenyl)-1-propylurea.

Molecular Properties

Compound Name1-[(3S)-1,1-dioxothiolan-3-yl]-3-(4-ethoxy-2-methylphenyl)-1-propylurea
PubChem CID97098685
Molecular FormulaC17H26N2O4S
Molecular Weight354.47 g/mol
Exact Mass354.16
IUPAC Name1-[(3S)-1,1-dioxothiolan-3-yl]-3-(4-ethoxy-2-methylphenyl)-1-propylurea
SMILESCCCN(C(=O)Nc1ccc(OCC)cc1C)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C17H26N2O4S/c1-4-9-19(14-8-10-24(21,22)12-14)17(20)18-16-7-6-15(23-5-2)11-13(16)3/h6-7,11,14H,4-5,8-10,12H2,1-3H3,(H,18,20)/t14-/m0/s1
InChIKeyMYGJNBNXRGKOON-AWEZNQCLSA-N
XLogP2.82
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.47
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1,1-dioxothiolan-3-yl)-2-(3-methyl-4-propan-2-ylphenoxy)-N-propylacetamide
CID 78767804
N-(1,1-dioxothiolan-3-yl)-2-(4-ethoxyphenyl)-N-propylacetamide
CID 78789041
1-[(3R)-1,1-dioxothiolan-3-yl]-3-(4-ethoxyphenyl)-1-propylthiourea
CID 8683186
3-[4-(diethylamino)-2-methylphenyl]-1-(1,1-dioxothiolan-3-yl)-1-ethylurea
CID 108989865
1-(1,1-dioxothiolan-3-yl)-1-(2-methoxyethyl)-3-(2-methylphenyl)urea
CID 108894182
1-(1,1-dioxothiolan-3-yl)-3-[(4-ethoxyphenoxy)methyl]-1-ethylurea
CID 108890803
2-(4-acetylphenoxy)-N-(1,1-dioxothiolan-3-yl)-N-propylacetamide
CID 55327740
1-(1,1-dioxothiolan-3-yl)-1-(2-methoxyethyl)-3-(3,4,5-triethoxyphenyl)urea
CID 108869814
2-chloro-N-(1,1-dioxothiolan-3-yl)-N-[2-(4-ethoxyphenyl)-2-oxoethyl]acetamide
CID 102566256
N-(1,1-dioxothiolan-3-yl)-N'-(4-ethoxyphenyl)-N-ethyl-2,2-dimethylpropanediamide
CID 108965272
[2-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 2-(3-methyl-4-propan-2-ylphenoxy)acetate
CID 8013845
N-(1,1-dioxothiolan-3-yl)-N-propylacetamide
CID 3386590

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-1,1-dioxothiolan-3-yl]-3-(4-ethoxy-2-methylphenyl)-1-propylurea?
The IUPAC name of 1-[(3S)-1,1-dioxothiolan-3-yl]-3-(4-ethoxy-2-methylphenyl)-1-propylurea (CID 97098685) is 1-[(3S)-1,1-dioxothiolan-3-yl]-3-(4-ethoxy-2-methylphenyl)-1-propylurea.
What is the SMILES notation for 1-[(3S)-1,1-dioxothiolan-3-yl]-3-(4-ethoxy-2-methylphenyl)-1-propylurea?
The canonical SMILES for 1-[(3S)-1,1-dioxothiolan-3-yl]-3-(4-ethoxy-2-methylphenyl)-1-propylurea is CCCN(C(=O)Nc1ccc(OCC)cc1C)[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of 1-[(3S)-1,1-dioxothiolan-3-yl]-3-(4-ethoxy-2-methylphenyl)-1-propylurea?
The InChIKey is MYGJNBNXRGKOON-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H26N2O4S/c1-4-9-19(14-8-10-24(21,22)12-14)17(20)18-16-7-6-15(23-5-2)11-13(16)3/h6-7,11,14H,4-5,8-10,12H2,1-3H3,(H,18,20)/t14-/m0/s1.
What are the key properties of 1-[(3S)-1,1-dioxothiolan-3-yl]-3-(4-ethoxy-2-methylphenyl)-1-propylurea?
1-[(3S)-1,1-dioxothiolan-3-yl]-3-(4-ethoxy-2-methylphenyl)-1-propylurea has a molecular weight of 354.47 g/mol, XLogP of 2.82, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-1,1-dioxothiolan-3-yl]-3-(4-ethoxy-2-methylphenyl)-1-propylurea is sourced from PubChem (CID 97098685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).