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

C19H17F3N2O2S — CID 1424994

IUPAC[(4S,5S,6R)-4-hydroxy-6-(4-methylphenyl)-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-phenylmethanone
SMILESCc1ccc([C@@H]2NC(=S)N[C@@](O)(C(F)(F)F)[C@H]2C(=O)c2ccccc2)cc1
InChIInChI=1S/C19H17F3N2O2S/c1-11-7-9-12(10-8-11)15-14(16(25)13-5-3-2-4-6-13)18(26,19(20,21)22)24-17(27)23-15/h2-10,14-15,26H,1H3,(H2,23,24,27)/t14-,15+,18+/m1/s1
InChIKeyHDJRWJZWECDZGG-VKJFTORMSA-N
MW394.42 g/mol
LogP3.26
Rot. Bonds3

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

[(4S,5S,6R)-4-hydroxy-6-(4-methylphenyl)-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-phenylmethanone (PubChem CID 1424994) has the molecular formula C19H17F3N2O2S and a molecular weight of 394.42 g/mol. Its IUPAC name is [(4S,5S,6R)-4-hydroxy-6-(4-methylphenyl)-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-phenylmethanone.

Molecular Properties

Compound Name[(4S,5S,6R)-4-hydroxy-6-(4-methylphenyl)-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-phenylmethanone
PubChem CID1424994
Molecular FormulaC19H17F3N2O2S
Molecular Weight394.42 g/mol
Exact Mass394.10
IUPAC Name[(4S,5S,6R)-4-hydroxy-6-(4-methylphenyl)-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-phenylmethanone
SMILESCc1ccc([C@@H]2NC(=S)N[C@@](O)(C(F)(F)F)[C@H]2C(=O)c2ccccc2)cc1
InChIInChI=1S/C19H17F3N2O2S/c1-11-7-9-12(10-8-11)15-14(16(25)13-5-3-2-4-6-13)18(26,19(20,21)22)24-17(27)23-15/h2-10,14-15,26H,1H3,(H2,23,24,27)/t14-,15+,18+/m1/s1
InChIKeyHDJRWJZWECDZGG-VKJFTORMSA-N
XLogP3.26
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.42
LogP ≤ 53.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(4R,5S,6R)-4-hydroxy-6-(4-methylphenyl)-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-phenylmethanone
CID 98422024
[(4S,5R,6S)-4-hydroxy-6-phenyl-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-phenylmethanone
CID 7579817
[(4S,5S,6R)-4-hydroxy-6-phenyl-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-phenylmethanone
CID 7579813
[(4S,5R,6R)-4-hydroxy-6-phenyl-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-phenylmethanone
CID 7579821
[(4R,5R,6S)-4-hydroxy-6-phenyl-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-phenylmethanone
CID 1491336
[(4R,5S,6S)-6-(4-fluorophenyl)-4-hydroxy-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-phenylmethanone
CID 7196774
[(4S,5R,6S)-6-(4-bromophenyl)-4-hydroxy-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-phenylmethanone
CID 6551688
(4R,5S,6R)-5-benzoyl-4-hydroxy-6-(4-methylphenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 98734131
[(4S,5R,6S)-4-hydroxy-6-pyridin-3-yl-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-phenylmethanone
CID 1185452
(4S,5S,6R)-5-benzoyl-4-hydroxy-6-phenyl-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 6589710
ethyl (4S,5R,6R)-4-hydroxy-6-(4-methylphenyl)-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate
CID 42108411
(4R,5R,6S)-6-(4-fluorophenyl)-4-hydroxy-5-(4-methylbenzoyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 7117649

Frequently Asked Questions

What is the IUPAC name of [(4S,5S,6R)-4-hydroxy-6-(4-methylphenyl)-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-phenylmethanone?
The IUPAC name of [(4S,5S,6R)-4-hydroxy-6-(4-methylphenyl)-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-phenylmethanone (CID 1424994) is [(4S,5S,6R)-4-hydroxy-6-(4-methylphenyl)-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-phenylmethanone.
What is the SMILES notation for [(4S,5S,6R)-4-hydroxy-6-(4-methylphenyl)-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-phenylmethanone?
The canonical SMILES for [(4S,5S,6R)-4-hydroxy-6-(4-methylphenyl)-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-phenylmethanone is Cc1ccc([C@@H]2NC(=S)N[C@@](O)(C(F)(F)F)[C@H]2C(=O)c2ccccc2)cc1.
What is the InChIKey of [(4S,5S,6R)-4-hydroxy-6-(4-methylphenyl)-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-phenylmethanone?
The InChIKey is HDJRWJZWECDZGG-VKJFTORMSA-N. The full InChI is InChI=1S/C19H17F3N2O2S/c1-11-7-9-12(10-8-11)15-14(16(25)13-5-3-2-4-6-13)18(26,19(20,21)22)24-17(27)23-15/h2-10,14-15,26H,1H3,(H2,23,24,27)/t14-,15+,18+/m1/s1.
What are the key properties of [(4S,5S,6R)-4-hydroxy-6-(4-methylphenyl)-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-phenylmethanone?
[(4S,5S,6R)-4-hydroxy-6-(4-methylphenyl)-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-phenylmethanone has a molecular weight of 394.42 g/mol, XLogP of 3.26, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,5S,6R)-4-hydroxy-6-(4-methylphenyl)-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-phenylmethanone is sourced from PubChem (CID 1424994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).