1-(furan-3-yl)-2-sulfanylidene-5-(trifluoromethyl)-1,3-diazinan-4-one

C9H7F3N2O2S — CID 88654924

IUPAC1-(furan-3-yl)-2-sulfanylidene-5-(trifluoromethyl)-1,3-diazinan-4-one
SMILESO=C1NC(=S)N(c2ccoc2)CC1C(F)(F)F
InChIInChI=1S/C9H7F3N2O2S/c10-9(11,12)6-3-14(5-1-2-16-4-5)8(17)13-7(6)15/h1-2,4,6H,3H2,(H,13,15,17)
InChIKeyZPOYHHZPYGODAV-UHFFFAOYSA-N
MW264.23 g/mol
LogP1.68
Rot. Bonds1

About 1-(furan-3-yl)-2-sulfanylidene-5-(trifluoromethyl)-1,3-diazinan-4-one

1-(furan-3-yl)-2-sulfanylidene-5-(trifluoromethyl)-1,3-diazinan-4-one (PubChem CID 88654924) has the molecular formula C9H7F3N2O2S and a molecular weight of 264.23 g/mol. Its IUPAC name is 1-(furan-3-yl)-2-sulfanylidene-5-(trifluoromethyl)-1,3-diazinan-4-one.

Molecular Properties

Compound Name1-(furan-3-yl)-2-sulfanylidene-5-(trifluoromethyl)-1,3-diazinan-4-one
PubChem CID88654924
Molecular FormulaC9H7F3N2O2S
Molecular Weight264.23 g/mol
Exact Mass264.02
IUPAC Name1-(furan-3-yl)-2-sulfanylidene-5-(trifluoromethyl)-1,3-diazinan-4-one
SMILESO=C1NC(=S)N(c2ccoc2)CC1C(F)(F)F
InChIInChI=1S/C9H7F3N2O2S/c10-9(11,12)6-3-14(5-1-2-16-4-5)8(17)13-7(6)15/h1-2,4,6H,3H2,(H,13,15,17)
InChIKeyZPOYHHZPYGODAV-UHFFFAOYSA-N
XLogP1.68
TPSA45.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.23
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(Furan-3-yl)-5-(trifluoromethyl)-1,3-diazinane-2,4-dione
CID 23326919
3-(Furan-3-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 53990180
3-(furan-3-yl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione
CID 54345271
5-fluoro-3-(furan-3-yl)-1H-pyrimidine-2,4-dione
CID 66697579
5-Fluoro-1-(furan-3-yl)pyrimidine-2,4-dione
CID 69626237
1-(Furan-3-yl)pyrimidine-2,4-dione
CID 142631125
1,1-Diethyl-3-(furan-3-yl)urea
CID 163902289
1-(Furan-3-yl)-1,3-diazinane-2,4,6-trione
CID 172220455

Frequently Asked Questions

What is the IUPAC name of 1-(furan-3-yl)-2-sulfanylidene-5-(trifluoromethyl)-1,3-diazinan-4-one?
The IUPAC name of 1-(furan-3-yl)-2-sulfanylidene-5-(trifluoromethyl)-1,3-diazinan-4-one (CID 88654924) is 1-(furan-3-yl)-2-sulfanylidene-5-(trifluoromethyl)-1,3-diazinan-4-one.
What is the SMILES notation for 1-(furan-3-yl)-2-sulfanylidene-5-(trifluoromethyl)-1,3-diazinan-4-one?
The canonical SMILES for 1-(furan-3-yl)-2-sulfanylidene-5-(trifluoromethyl)-1,3-diazinan-4-one is O=C1NC(=S)N(c2ccoc2)CC1C(F)(F)F.
What is the InChIKey of 1-(furan-3-yl)-2-sulfanylidene-5-(trifluoromethyl)-1,3-diazinan-4-one?
The InChIKey is ZPOYHHZPYGODAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F3N2O2S/c10-9(11,12)6-3-14(5-1-2-16-4-5)8(17)13-7(6)15/h1-2,4,6H,3H2,(H,13,15,17).
What are the key properties of 1-(furan-3-yl)-2-sulfanylidene-5-(trifluoromethyl)-1,3-diazinan-4-one?
1-(furan-3-yl)-2-sulfanylidene-5-(trifluoromethyl)-1,3-diazinan-4-one has a molecular weight of 264.23 g/mol, XLogP of 1.68, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(furan-3-yl)-2-sulfanylidene-5-(trifluoromethyl)-1,3-diazinan-4-one is sourced from PubChem (CID 88654924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).