3-(3-methyl-1,1-dioxothiolan-3-yl)-1-[(E)-3-phenylprop-2-enyl]-1-propylurea

C18H26N2O3S — CID 131932756

IUPAC3-(3-methyl-1,1-dioxothiolan-3-yl)-1-[(E)-3-phenylprop-2-enyl]-1-propylurea
SMILESCCCN(C/C=C/c1ccccc1)C(=O)NC1(C)CCS(=O)(=O)C1
InChIInChI=1S/C18H26N2O3S/c1-3-12-20(13-7-10-16-8-5-4-6-9-16)17(21)19-18(2)11-14-24(22,23)15-18/h4-10H,3,11-15H2,1-2H3,(H,19,21)/b10-7+
InChIKeySBMFWMOQRNJGLG-JXMROGBWSA-N
MW350.48 g/mol
LogP2.70
Rot. Bonds6

About 3-(3-methyl-1,1-dioxothiolan-3-yl)-1-[(E)-3-phenylprop-2-enyl]-1-propylurea

3-(3-methyl-1,1-dioxothiolan-3-yl)-1-[(E)-3-phenylprop-2-enyl]-1-propylurea (PubChem CID 131932756) has the molecular formula C18H26N2O3S and a molecular weight of 350.48 g/mol. Its IUPAC name is 3-(3-methyl-1,1-dioxothiolan-3-yl)-1-[(E)-3-phenylprop-2-enyl]-1-propylurea.

Molecular Properties

Compound Name3-(3-methyl-1,1-dioxothiolan-3-yl)-1-[(E)-3-phenylprop-2-enyl]-1-propylurea
PubChem CID131932756
Molecular FormulaC18H26N2O3S
Molecular Weight350.48 g/mol
Exact Mass350.17
IUPAC Name3-(3-methyl-1,1-dioxothiolan-3-yl)-1-[(E)-3-phenylprop-2-enyl]-1-propylurea
SMILESCCCN(C/C=C/c1ccccc1)C(=O)NC1(C)CCS(=O)(=O)C1
InChIInChI=1S/C18H26N2O3S/c1-3-12-20(13-7-10-16-8-5-4-6-9-16)17(21)19-18(2)11-14-24(22,23)15-18/h4-10H,3,11-15H2,1-2H3,(H,19,21)/b10-7+
InChIKeySBMFWMOQRNJGLG-JXMROGBWSA-N
XLogP2.70
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.48
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(3-methyl-1,1-dioxothiolan-3-yl)-1-[(E)-3-phenylprop-2-enyl]-1-propylurea?
The IUPAC name of 3-(3-methyl-1,1-dioxothiolan-3-yl)-1-[(E)-3-phenylprop-2-enyl]-1-propylurea (CID 131932756) is 3-(3-methyl-1,1-dioxothiolan-3-yl)-1-[(E)-3-phenylprop-2-enyl]-1-propylurea.
What is the SMILES notation for 3-(3-methyl-1,1-dioxothiolan-3-yl)-1-[(E)-3-phenylprop-2-enyl]-1-propylurea?
The canonical SMILES for 3-(3-methyl-1,1-dioxothiolan-3-yl)-1-[(E)-3-phenylprop-2-enyl]-1-propylurea is CCCN(C/C=C/c1ccccc1)C(=O)NC1(C)CCS(=O)(=O)C1.
What is the InChIKey of 3-(3-methyl-1,1-dioxothiolan-3-yl)-1-[(E)-3-phenylprop-2-enyl]-1-propylurea?
The InChIKey is SBMFWMOQRNJGLG-JXMROGBWSA-N. The full InChI is InChI=1S/C18H26N2O3S/c1-3-12-20(13-7-10-16-8-5-4-6-9-16)17(21)19-18(2)11-14-24(22,23)15-18/h4-10H,3,11-15H2,1-2H3,(H,19,21)/b10-7+.
What are the key properties of 3-(3-methyl-1,1-dioxothiolan-3-yl)-1-[(E)-3-phenylprop-2-enyl]-1-propylurea?
3-(3-methyl-1,1-dioxothiolan-3-yl)-1-[(E)-3-phenylprop-2-enyl]-1-propylurea has a molecular weight of 350.48 g/mol, XLogP of 2.70, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methyl-1,1-dioxothiolan-3-yl)-1-[(E)-3-phenylprop-2-enyl]-1-propylurea is sourced from PubChem (CID 131932756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).