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

C17H12F6N2O2S2 — CID 98422329

IUPAC[(4R,5R,6R)-4-hydroxy-2-sulfanylidene-4-(trifluoromethyl)-6-[2-(trifluoromethyl)phenyl]-1,3-diazinan-5-yl]-thiophen-2-ylmethanone
SMILESO=C(c1cccs1)[C@@H]1[C@H](c2ccccc2C(F)(F)F)NC(=S)N[C@]1(O)C(F)(F)F
InChIInChI=1S/C17H12F6N2O2S2/c18-16(19,20)9-5-2-1-4-8(9)12-11(13(26)10-6-3-7-29-10)15(27,17(21,22)23)25-14(28)24-12/h1-7,11-12,27H,(H2,24,25,28)/t11-,12-,15+/m0/s1
InChIKeyWCOQYTGEMKOZKA-SLEUVZQESA-N
MW454.42 g/mol
LogP4.04
Rot. Bonds3

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

[(4R,5R,6R)-4-hydroxy-2-sulfanylidene-4-(trifluoromethyl)-6-[2-(trifluoromethyl)phenyl]-1,3-diazinan-5-yl]-thiophen-2-ylmethanone (PubChem CID 98422329) has the molecular formula C17H12F6N2O2S2 and a molecular weight of 454.42 g/mol. Its IUPAC name is [(4R,5R,6R)-4-hydroxy-2-sulfanylidene-4-(trifluoromethyl)-6-[2-(trifluoromethyl)phenyl]-1,3-diazinan-5-yl]-thiophen-2-ylmethanone.

Molecular Properties

Compound Name[(4R,5R,6R)-4-hydroxy-2-sulfanylidene-4-(trifluoromethyl)-6-[2-(trifluoromethyl)phenyl]-1,3-diazinan-5-yl]-thiophen-2-ylmethanone
PubChem CID98422329
Molecular FormulaC17H12F6N2O2S2
Molecular Weight454.42 g/mol
Exact Mass454.02
IUPAC Name[(4R,5R,6R)-4-hydroxy-2-sulfanylidene-4-(trifluoromethyl)-6-[2-(trifluoromethyl)phenyl]-1,3-diazinan-5-yl]-thiophen-2-ylmethanone
SMILESO=C(c1cccs1)[C@@H]1[C@H](c2ccccc2C(F)(F)F)NC(=S)N[C@]1(O)C(F)(F)F
InChIInChI=1S/C17H12F6N2O2S2/c18-16(19,20)9-5-2-1-4-8(9)12-11(13(26)10-6-3-7-29-10)15(27,17(21,22)23)25-14(28)24-12/h1-7,11-12,27H,(H2,24,25,28)/t11-,12-,15+/m0/s1
InChIKeyWCOQYTGEMKOZKA-SLEUVZQESA-N
XLogP4.04
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.42
LogP ≤ 54.04
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

[(4R,5S,6S)-6-(4-fluorophenyl)-4-hydroxy-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-thiophen-2-ylmethanone
CID 7221265
[(4S,5R,6R)-6-(4-chlorophenyl)-4-hydroxy-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-thiophen-2-ylmethanone
CID 99805939
[(4S,5S,6R)-4-hydroxy-6-(4-methoxyphenyl)-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-thiophen-2-ylmethanone
CID 9499514
[4-hydroxy-6-(4-methoxyphenyl)-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-thiophen-2-ylmethanone
CID 4531288
[(4S,5R,6S)-4-hydroxy-6-(3-phenoxyphenyl)-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-thiophen-2-ylmethanone
CID 51444272
[(4S,5R,6R)-6-(2,4-dipropoxyphenyl)-4-hydroxy-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-thiophen-2-ylmethanone
CID 42524215
[(4R,5S,6S)-6-(1,3-benzodioxol-5-yl)-4-hydroxy-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-thiophen-2-ylmethanone
CID 27044167
(4S,5R,6R)-4-hydroxy-6-(2-nitrophenyl)-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 40929738
(4R,5S,6R)-4-hydroxy-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-1,3-diazinan-2-one
CID 40807304
6-(2,3-dimethoxyphenyl)-4-hydroxy-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 4674281
(4R,5S,6R)-6-(2,3-dimethoxyphenyl)-4-hydroxy-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 124744230
(4R,5R,6R)-6-(4-bromophenyl)-4-hydroxy-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 51451119

Frequently Asked Questions

What is the IUPAC name of [(4R,5R,6R)-4-hydroxy-2-sulfanylidene-4-(trifluoromethyl)-6-[2-(trifluoromethyl)phenyl]-1,3-diazinan-5-yl]-thiophen-2-ylmethanone?
The IUPAC name of [(4R,5R,6R)-4-hydroxy-2-sulfanylidene-4-(trifluoromethyl)-6-[2-(trifluoromethyl)phenyl]-1,3-diazinan-5-yl]-thiophen-2-ylmethanone (CID 98422329) is [(4R,5R,6R)-4-hydroxy-2-sulfanylidene-4-(trifluoromethyl)-6-[2-(trifluoromethyl)phenyl]-1,3-diazinan-5-yl]-thiophen-2-ylmethanone.
What is the SMILES notation for [(4R,5R,6R)-4-hydroxy-2-sulfanylidene-4-(trifluoromethyl)-6-[2-(trifluoromethyl)phenyl]-1,3-diazinan-5-yl]-thiophen-2-ylmethanone?
The canonical SMILES for [(4R,5R,6R)-4-hydroxy-2-sulfanylidene-4-(trifluoromethyl)-6-[2-(trifluoromethyl)phenyl]-1,3-diazinan-5-yl]-thiophen-2-ylmethanone is O=C(c1cccs1)[C@@H]1[C@H](c2ccccc2C(F)(F)F)NC(=S)N[C@]1(O)C(F)(F)F.
What is the InChIKey of [(4R,5R,6R)-4-hydroxy-2-sulfanylidene-4-(trifluoromethyl)-6-[2-(trifluoromethyl)phenyl]-1,3-diazinan-5-yl]-thiophen-2-ylmethanone?
The InChIKey is WCOQYTGEMKOZKA-SLEUVZQESA-N. The full InChI is InChI=1S/C17H12F6N2O2S2/c18-16(19,20)9-5-2-1-4-8(9)12-11(13(26)10-6-3-7-29-10)15(27,17(21,22)23)25-14(28)24-12/h1-7,11-12,27H,(H2,24,25,28)/t11-,12-,15+/m0/s1.
What are the key properties of [(4R,5R,6R)-4-hydroxy-2-sulfanylidene-4-(trifluoromethyl)-6-[2-(trifluoromethyl)phenyl]-1,3-diazinan-5-yl]-thiophen-2-ylmethanone?
[(4R,5R,6R)-4-hydroxy-2-sulfanylidene-4-(trifluoromethyl)-6-[2-(trifluoromethyl)phenyl]-1,3-diazinan-5-yl]-thiophen-2-ylmethanone has a molecular weight of 454.42 g/mol, XLogP of 4.04, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,5R,6R)-4-hydroxy-2-sulfanylidene-4-(trifluoromethyl)-6-[2-(trifluoromethyl)phenyl]-1,3-diazinan-5-yl]-thiophen-2-ylmethanone is sourced from PubChem (CID 98422329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).