1-(1,1-dioxothiolan-3-yl)-3-(3-fluorophenyl)-1-(oxolan-2-ylmethyl)urea

C16H21FN2O4S — CID 75433559

IUPAC1-(1,1-dioxothiolan-3-yl)-3-(3-fluorophenyl)-1-(oxolan-2-ylmethyl)urea
SMILESO=C(Nc1cccc(F)c1)N(CC1CCCO1)C1CCS(=O)(=O)C1
InChIInChI=1S/C16H21FN2O4S/c17-12-3-1-4-13(9-12)18-16(20)19(10-15-5-2-7-23-15)14-6-8-24(21,22)11-14/h1,3-4,9,14-15H,2,5-8,10-11H2,(H,18,20)
InChIKeySICMOZNVDVUPDH-UHFFFAOYSA-N
MW356.42 g/mol
LogP2.03
Rot. Bonds4

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

1-(1,1-dioxothiolan-3-yl)-3-(3-fluorophenyl)-1-(oxolan-2-ylmethyl)urea (PubChem CID 75433559) has the molecular formula C16H21FN2O4S and a molecular weight of 356.42 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-3-(3-fluorophenyl)-1-(oxolan-2-ylmethyl)urea.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-3-(3-fluorophenyl)-1-(oxolan-2-ylmethyl)urea
PubChem CID75433559
Molecular FormulaC16H21FN2O4S
Molecular Weight356.42 g/mol
Exact Mass356.12
IUPAC Name1-(1,1-dioxothiolan-3-yl)-3-(3-fluorophenyl)-1-(oxolan-2-ylmethyl)urea
SMILESO=C(Nc1cccc(F)c1)N(CC1CCCO1)C1CCS(=O)(=O)C1
InChIInChI=1S/C16H21FN2O4S/c17-12-3-1-4-13(9-12)18-16(20)19(10-15-5-2-7-23-15)14-6-8-24(21,22)11-14/h1,3-4,9,14-15H,2,5-8,10-11H2,(H,18,20)
InChIKeySICMOZNVDVUPDH-UHFFFAOYSA-N
XLogP2.03
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 52.03
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)-3-(3-fluorophenyl)-1-(oxolan-2-ylmethyl)urea?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-3-(3-fluorophenyl)-1-(oxolan-2-ylmethyl)urea (CID 75433559) is 1-(1,1-dioxothiolan-3-yl)-3-(3-fluorophenyl)-1-(oxolan-2-ylmethyl)urea.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-3-(3-fluorophenyl)-1-(oxolan-2-ylmethyl)urea?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-3-(3-fluorophenyl)-1-(oxolan-2-ylmethyl)urea is O=C(Nc1cccc(F)c1)N(CC1CCCO1)C1CCS(=O)(=O)C1.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-3-(3-fluorophenyl)-1-(oxolan-2-ylmethyl)urea?
The InChIKey is SICMOZNVDVUPDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN2O4S/c17-12-3-1-4-13(9-12)18-16(20)19(10-15-5-2-7-23-15)14-6-8-24(21,22)11-14/h1,3-4,9,14-15H,2,5-8,10-11H2,(H,18,20).
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-3-(3-fluorophenyl)-1-(oxolan-2-ylmethyl)urea?
1-(1,1-dioxothiolan-3-yl)-3-(3-fluorophenyl)-1-(oxolan-2-ylmethyl)urea has a molecular weight of 356.42 g/mol, XLogP of 2.03, 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)-3-(3-fluorophenyl)-1-(oxolan-2-ylmethyl)urea is sourced from PubChem (CID 75433559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).