1-(1,1-dioxothiolan-3-yl)-1-(oxolan-2-ylmethyl)-3-phenylurea

C16H22N2O4S — CID 2981290

IUPAC1-(1,1-dioxothiolan-3-yl)-1-(oxolan-2-ylmethyl)-3-phenylurea
SMILESO=C(Nc1ccccc1)N(CC1CCCO1)C1CCS(=O)(=O)C1
InChIInChI=1S/C16H22N2O4S/c19-16(17-13-5-2-1-3-6-13)18(11-15-7-4-9-22-15)14-8-10-23(20,21)12-14/h1-3,5-6,14-15H,4,7-12H2,(H,17,19)
InChIKeyOWBHHCKKUWKQPB-UHFFFAOYSA-N
MW338.43 g/mol
LogP1.89
Rot. Bonds4

About 1-(1,1-dioxothiolan-3-yl)-1-(oxolan-2-ylmethyl)-3-phenylurea

1-(1,1-dioxothiolan-3-yl)-1-(oxolan-2-ylmethyl)-3-phenylurea (PubChem CID 2981290) has the molecular formula C16H22N2O4S and a molecular weight of 338.43 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-1-(oxolan-2-ylmethyl)-3-phenylurea.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-1-(oxolan-2-ylmethyl)-3-phenylurea
PubChem CID2981290
Molecular FormulaC16H22N2O4S
Molecular Weight338.43 g/mol
Exact Mass338.13
IUPAC Name1-(1,1-dioxothiolan-3-yl)-1-(oxolan-2-ylmethyl)-3-phenylurea
SMILESO=C(Nc1ccccc1)N(CC1CCCO1)C1CCS(=O)(=O)C1
InChIInChI=1S/C16H22N2O4S/c19-16(17-13-5-2-1-3-6-13)18(11-15-7-4-9-22-15)14-8-10-23(20,21)12-14/h1-3,5-6,14-15H,4,7-12H2,(H,17,19)
InChIKeyOWBHHCKKUWKQPB-UHFFFAOYSA-N
XLogP1.89
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.43
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)-1-(oxolan-2-ylmethyl)-3-phenylurea?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-1-(oxolan-2-ylmethyl)-3-phenylurea (CID 2981290) is 1-(1,1-dioxothiolan-3-yl)-1-(oxolan-2-ylmethyl)-3-phenylurea.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-1-(oxolan-2-ylmethyl)-3-phenylurea?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-1-(oxolan-2-ylmethyl)-3-phenylurea is O=C(Nc1ccccc1)N(CC1CCCO1)C1CCS(=O)(=O)C1.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-1-(oxolan-2-ylmethyl)-3-phenylurea?
The InChIKey is OWBHHCKKUWKQPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O4S/c19-16(17-13-5-2-1-3-6-13)18(11-15-7-4-9-22-15)14-8-10-23(20,21)12-14/h1-3,5-6,14-15H,4,7-12H2,(H,17,19).
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-1-(oxolan-2-ylmethyl)-3-phenylurea?
1-(1,1-dioxothiolan-3-yl)-1-(oxolan-2-ylmethyl)-3-phenylurea has a molecular weight of 338.43 g/mol, XLogP of 1.89, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothiolan-3-yl)-1-(oxolan-2-ylmethyl)-3-phenylurea is sourced from PubChem (CID 2981290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).