[4-hydroxy-6-(5-methylfuran-2-yl)-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-phenylmethanone

C17H15F3N2O3S — CID 4605186

IUPAC[4-hydroxy-6-(5-methylfuran-2-yl)-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-phenylmethanone
SMILESCc1ccc(C2NC(=S)NC(O)(C(F)(F)F)C2C(=O)c2ccccc2)o1
InChIInChI=1S/C17H15F3N2O3S/c1-9-7-8-11(25-9)13-12(14(23)10-5-3-2-4-6-10)16(24,17(18,19)20)22-15(26)21-13/h2-8,12-13,24H,1H3,(H2,21,22,26)
InChIKeyUYKNNKSISDKNSQ-UHFFFAOYSA-N
MW384.38 g/mol
LogP2.86
Rot. Bonds3

About [4-hydroxy-6-(5-methylfuran-2-yl)-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-phenylmethanone

[4-hydroxy-6-(5-methylfuran-2-yl)-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-phenylmethanone (PubChem CID 4605186) has the molecular formula C17H15F3N2O3S and a molecular weight of 384.38 g/mol. Its IUPAC name is [4-hydroxy-6-(5-methylfuran-2-yl)-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-phenylmethanone.

Molecular Properties

Compound Name[4-hydroxy-6-(5-methylfuran-2-yl)-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-phenylmethanone
PubChem CID4605186
Molecular FormulaC17H15F3N2O3S
Molecular Weight384.38 g/mol
Exact Mass384.08
IUPAC Name[4-hydroxy-6-(5-methylfuran-2-yl)-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-phenylmethanone
SMILESCc1ccc(C2NC(=S)NC(O)(C(F)(F)F)C2C(=O)c2ccccc2)o1
InChIInChI=1S/C17H15F3N2O3S/c1-9-7-8-11(25-9)13-12(14(23)10-5-3-2-4-6-10)16(24,17(18,19)20)22-15(26)21-13/h2-8,12-13,24H,1H3,(H2,21,22,26)
InChIKeyUYKNNKSISDKNSQ-UHFFFAOYSA-N
XLogP2.86
TPSA74.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.38
LogP ≤ 52.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [4-hydroxy-6-(5-methylfuran-2-yl)-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-phenylmethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-hydroxy-6-(5-methylfuran-2-yl)-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-phenylmethanone?
The IUPAC name of [4-hydroxy-6-(5-methylfuran-2-yl)-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-phenylmethanone (CID 4605186) is [4-hydroxy-6-(5-methylfuran-2-yl)-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-phenylmethanone.
What is the SMILES notation for [4-hydroxy-6-(5-methylfuran-2-yl)-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-phenylmethanone?
The canonical SMILES for [4-hydroxy-6-(5-methylfuran-2-yl)-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-phenylmethanone is Cc1ccc(C2NC(=S)NC(O)(C(F)(F)F)C2C(=O)c2ccccc2)o1.
What is the InChIKey of [4-hydroxy-6-(5-methylfuran-2-yl)-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-phenylmethanone?
The InChIKey is UYKNNKSISDKNSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N2O3S/c1-9-7-8-11(25-9)13-12(14(23)10-5-3-2-4-6-10)16(24,17(18,19)20)22-15(26)21-13/h2-8,12-13,24H,1H3,(H2,21,22,26).
What are the key properties of [4-hydroxy-6-(5-methylfuran-2-yl)-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-phenylmethanone?
[4-hydroxy-6-(5-methylfuran-2-yl)-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-phenylmethanone has a molecular weight of 384.38 g/mol, XLogP of 2.86, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-hydroxy-6-(5-methylfuran-2-yl)-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-phenylmethanone is sourced from PubChem (CID 4605186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).