1-(1,1-dioxothian-4-yl)-3-(4-fluoro-3-methylphenyl)urea

C13H17FN2O3S — CID 99701880

IUPAC1-(1,1-dioxothian-4-yl)-3-(4-fluoro-3-methylphenyl)urea
SMILESCc1cc(NC(=O)NC2CCS(=O)(=O)CC2)ccc1F
InChIInChI=1S/C13H17FN2O3S/c1-9-8-11(2-3-12(9)14)16-13(17)15-10-4-6-20(18,19)7-5-10/h2-3,8,10H,4-7H2,1H3,(H2,15,16,17)
InChIKeyOYQKRXWAHYHVTC-UHFFFAOYSA-N
MW300.36 g/mol
LogP1.83
Rot. Bonds2

About 1-(1,1-dioxothian-4-yl)-3-(4-fluoro-3-methylphenyl)urea

1-(1,1-dioxothian-4-yl)-3-(4-fluoro-3-methylphenyl)urea (PubChem CID 99701880) has the molecular formula C13H17FN2O3S and a molecular weight of 300.36 g/mol. Its IUPAC name is 1-(1,1-dioxothian-4-yl)-3-(4-fluoro-3-methylphenyl)urea.

Molecular Properties

Compound Name1-(1,1-dioxothian-4-yl)-3-(4-fluoro-3-methylphenyl)urea
PubChem CID99701880
Molecular FormulaC13H17FN2O3S
Molecular Weight300.36 g/mol
Exact Mass300.09
IUPAC Name1-(1,1-dioxothian-4-yl)-3-(4-fluoro-3-methylphenyl)urea
SMILESCc1cc(NC(=O)NC2CCS(=O)(=O)CC2)ccc1F
InChIInChI=1S/C13H17FN2O3S/c1-9-8-11(2-3-12(9)14)16-13(17)15-10-4-6-20(18,19)7-5-10/h2-3,8,10H,4-7H2,1H3,(H2,15,16,17)
InChIKeyOYQKRXWAHYHVTC-UHFFFAOYSA-N
XLogP1.83
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothian-4-yl)-3-(4-fluoro-3-methylphenyl)urea?
The IUPAC name of 1-(1,1-dioxothian-4-yl)-3-(4-fluoro-3-methylphenyl)urea (CID 99701880) is 1-(1,1-dioxothian-4-yl)-3-(4-fluoro-3-methylphenyl)urea.
What is the SMILES notation for 1-(1,1-dioxothian-4-yl)-3-(4-fluoro-3-methylphenyl)urea?
The canonical SMILES for 1-(1,1-dioxothian-4-yl)-3-(4-fluoro-3-methylphenyl)urea is Cc1cc(NC(=O)NC2CCS(=O)(=O)CC2)ccc1F.
What is the InChIKey of 1-(1,1-dioxothian-4-yl)-3-(4-fluoro-3-methylphenyl)urea?
The InChIKey is OYQKRXWAHYHVTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O3S/c1-9-8-11(2-3-12(9)14)16-13(17)15-10-4-6-20(18,19)7-5-10/h2-3,8,10H,4-7H2,1H3,(H2,15,16,17).
What are the key properties of 1-(1,1-dioxothian-4-yl)-3-(4-fluoro-3-methylphenyl)urea?
1-(1,1-dioxothian-4-yl)-3-(4-fluoro-3-methylphenyl)urea has a molecular weight of 300.36 g/mol, XLogP of 1.83, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothian-4-yl)-3-(4-fluoro-3-methylphenyl)urea is sourced from PubChem (CID 99701880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).