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

C16H12BrF3N2O2S2 — CID 4189943

IUPAC[6-(4-bromophenyl)-4-hydroxy-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-thiophen-2-ylmethanone
SMILESO=C(c1cccs1)C1C(c2ccc(Br)cc2)NC(=S)NC1(O)C(F)(F)F
InChIInChI=1S/C16H12BrF3N2O2S2/c17-9-5-3-8(4-6-9)12-11(13(23)10-2-1-7-26-10)15(24,16(18,19)20)22-14(25)21-12/h1-7,11-12,24H,(H2,21,22,25)
InChIKeyFOHCEMWNWDBGGA-UHFFFAOYSA-N
MW465.32 g/mol
LogP3.78
Rot. Bonds3

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

[6-(4-bromophenyl)-4-hydroxy-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-thiophen-2-ylmethanone (PubChem CID 4189943) has the molecular formula C16H12BrF3N2O2S2 and a molecular weight of 465.32 g/mol. Its IUPAC name is [6-(4-bromophenyl)-4-hydroxy-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-thiophen-2-ylmethanone.

Molecular Properties

Compound Name[6-(4-bromophenyl)-4-hydroxy-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-thiophen-2-ylmethanone
PubChem CID4189943
Molecular FormulaC16H12BrF3N2O2S2
Molecular Weight465.32 g/mol
Exact Mass463.95
IUPAC Name[6-(4-bromophenyl)-4-hydroxy-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-thiophen-2-ylmethanone
SMILESO=C(c1cccs1)C1C(c2ccc(Br)cc2)NC(=S)NC1(O)C(F)(F)F
InChIInChI=1S/C16H12BrF3N2O2S2/c17-9-5-3-8(4-6-9)12-11(13(23)10-2-1-7-26-10)15(24,16(18,19)20)22-14(25)21-12/h1-7,11-12,24H,(H2,21,22,25)
InChIKeyFOHCEMWNWDBGGA-UHFFFAOYSA-N
XLogP3.78
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.32
LogP ≤ 53.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-Benzoyl-4-hydroxy-6-thiophen-2-yl-4-trifluoromethyl-tetrahydro-pyrimidin-2-one
CID 3146804
4-hydroxy-5-(4-methylbenzoyl)-6-thien-2-yl-4-(trifluoromethyl)tetrahydropyrimidin-2(1H)-one
CID 660497
4-Hydroxy-6-phenyl-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 646012
6-(4-Fluorophenyl)-4-hydroxy-5-(2-thienylcarbonyl)-4-(trifluoromethyl)tetrahydro-2(1H)-pyrimidinone
CID 3146817
6-Hydroxy-1-methyl-5-(thiophene-2-carbonyl)-6-(trifluoromethyl)-4-[2-(trifluoromethyl)phenyl]-1,3-diazinan-2-one
CID 3632325
6-(4-Bromophenyl)-4-hydroxy-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 4687630
6-(4-(tert-butyl)phenyl)-4-hydroxy-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)tetrahydropyrimidin-2(1H)-one
CID 2912502
4-Hydroxy-6-(4-methylphenyl)-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 17013625
4-(3-Fluorophenyl)-6-hydroxy-5-(thiophen-2-ylcarbonyl)-6-trifluoromethyl-1,3-diazinan-2-one
CID 42227874
4-Hydroxy-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-1,3-diazinan-2-one
CID 2918158
6-(3-fluorophenyl)-4-hydroxy-5-(thiophen-2-ylcarbonyl)-4-(trifluoromethyl)tetrahydropyrimidin-2(1H)-one
CID 3147796
4-(3-fluorophenyl)-6-hydroxy-1-methyl-5-(thiophen-2-ylcarbonyl)-6-(trifluoromethyl)tetrahydropyrimidin-2(1H)-one
CID 3472157

Frequently Asked Questions

What is the IUPAC name of [6-(4-bromophenyl)-4-hydroxy-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-thiophen-2-ylmethanone?
The IUPAC name of [6-(4-bromophenyl)-4-hydroxy-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-thiophen-2-ylmethanone (CID 4189943) is [6-(4-bromophenyl)-4-hydroxy-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-thiophen-2-ylmethanone.
What is the SMILES notation for [6-(4-bromophenyl)-4-hydroxy-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-thiophen-2-ylmethanone?
The canonical SMILES for [6-(4-bromophenyl)-4-hydroxy-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-thiophen-2-ylmethanone is O=C(c1cccs1)C1C(c2ccc(Br)cc2)NC(=S)NC1(O)C(F)(F)F.
What is the InChIKey of [6-(4-bromophenyl)-4-hydroxy-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-thiophen-2-ylmethanone?
The InChIKey is FOHCEMWNWDBGGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrF3N2O2S2/c17-9-5-3-8(4-6-9)12-11(13(23)10-2-1-7-26-10)15(24,16(18,19)20)22-14(25)21-12/h1-7,11-12,24H,(H2,21,22,25).
What are the key properties of [6-(4-bromophenyl)-4-hydroxy-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-thiophen-2-ylmethanone?
[6-(4-bromophenyl)-4-hydroxy-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-thiophen-2-ylmethanone has a molecular weight of 465.32 g/mol, XLogP of 3.78, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(4-bromophenyl)-4-hydroxy-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-thiophen-2-ylmethanone is sourced from PubChem (CID 4189943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).