[4-hydroxy-6-(4-methoxyphenyl)-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-thiophen-2-ylmethanone

C17H15F3N2O3S2 — CID 4531288

IUPAC[4-hydroxy-6-(4-methoxyphenyl)-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-thiophen-2-ylmethanone
SMILESCOc1ccc(C2NC(=S)NC(O)(C(F)(F)F)C2C(=O)c2cccs2)cc1
InChIInChI=1S/C17H15F3N2O3S2/c1-25-10-6-4-9(5-7-10)13-12(14(23)11-3-2-8-27-11)16(24,17(18,19)20)22-15(26)21-13/h2-8,12-13,24H,1H3,(H2,21,22,26)
InChIKeyGSFXSFLLWNKGBG-UHFFFAOYSA-N
MW416.45 g/mol
LogP3.03
Rot. Bonds4

About [4-hydroxy-6-(4-methoxyphenyl)-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-thiophen-2-ylmethanone

[4-hydroxy-6-(4-methoxyphenyl)-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-thiophen-2-ylmethanone (PubChem CID 4531288) has the molecular formula C17H15F3N2O3S2 and a molecular weight of 416.45 g/mol. Its IUPAC name is [4-hydroxy-6-(4-methoxyphenyl)-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-thiophen-2-ylmethanone.

Molecular Properties

Compound Name[4-hydroxy-6-(4-methoxyphenyl)-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-thiophen-2-ylmethanone
PubChem CID4531288
Molecular FormulaC17H15F3N2O3S2
Molecular Weight416.45 g/mol
Exact Mass416.05
IUPAC Name[4-hydroxy-6-(4-methoxyphenyl)-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-thiophen-2-ylmethanone
SMILESCOc1ccc(C2NC(=S)NC(O)(C(F)(F)F)C2C(=O)c2cccs2)cc1
InChIInChI=1S/C17H15F3N2O3S2/c1-25-10-6-4-9(5-7-10)13-12(14(23)11-3-2-8-27-11)16(24,17(18,19)20)22-15(26)21-13/h2-8,12-13,24H,1H3,(H2,21,22,26)
InChIKeyGSFXSFLLWNKGBG-UHFFFAOYSA-N
XLogP3.03
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.45
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-hydroxy-6-(4-methoxyphenyl)-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-thiophen-2-ylmethanone?
The IUPAC name of [4-hydroxy-6-(4-methoxyphenyl)-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-thiophen-2-ylmethanone (CID 4531288) is [4-hydroxy-6-(4-methoxyphenyl)-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-thiophen-2-ylmethanone.
What is the SMILES notation for [4-hydroxy-6-(4-methoxyphenyl)-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-thiophen-2-ylmethanone?
The canonical SMILES for [4-hydroxy-6-(4-methoxyphenyl)-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-thiophen-2-ylmethanone is COc1ccc(C2NC(=S)NC(O)(C(F)(F)F)C2C(=O)c2cccs2)cc1.
What is the InChIKey of [4-hydroxy-6-(4-methoxyphenyl)-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-thiophen-2-ylmethanone?
The InChIKey is GSFXSFLLWNKGBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N2O3S2/c1-25-10-6-4-9(5-7-10)13-12(14(23)11-3-2-8-27-11)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-(4-methoxyphenyl)-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-thiophen-2-ylmethanone?
[4-hydroxy-6-(4-methoxyphenyl)-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-thiophen-2-ylmethanone has a molecular weight of 416.45 g/mol, XLogP of 3.03, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-hydroxy-6-(4-methoxyphenyl)-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-thiophen-2-ylmethanone is sourced from PubChem (CID 4531288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).