(5R,6S)-1,5,6-triphenyl-2-sulfanylidene-1,3-diazinan-4-one

C22H18N2OS — CID 40634429

IUPAC(5R,6S)-1,5,6-triphenyl-2-sulfanylidene-1,3-diazinan-4-one
SMILESO=C1NC(=S)N(c2ccccc2)[C@H](c2ccccc2)[C@H]1c1ccccc1
InChIInChI=1S/C22H18N2OS/c25-21-19(16-10-4-1-5-11-16)20(17-12-6-2-7-13-17)24(22(26)23-21)18-14-8-3-9-15-18/h1-15,19-20H,(H,23,25,26)/t19-,20-/m1/s1
InChIKeyYCICIEWNENOAKE-WOJBJXKFSA-N
MW358.47 g/mol
LogP4.43
Rot. Bonds3

About (5R,6S)-1,5,6-triphenyl-2-sulfanylidene-1,3-diazinan-4-one

(5R,6S)-1,5,6-triphenyl-2-sulfanylidene-1,3-diazinan-4-one (PubChem CID 40634429) has the molecular formula C22H18N2OS and a molecular weight of 358.47 g/mol. Its IUPAC name is (5R,6S)-1,5,6-triphenyl-2-sulfanylidene-1,3-diazinan-4-one.

Molecular Properties

Compound Name(5R,6S)-1,5,6-triphenyl-2-sulfanylidene-1,3-diazinan-4-one
PubChem CID40634429
Molecular FormulaC22H18N2OS
Molecular Weight358.47 g/mol
Exact Mass358.11
IUPAC Name(5R,6S)-1,5,6-triphenyl-2-sulfanylidene-1,3-diazinan-4-one
SMILESO=C1NC(=S)N(c2ccccc2)[C@H](c2ccccc2)[C@H]1c1ccccc1
InChIInChI=1S/C22H18N2OS/c25-21-19(16-10-4-1-5-11-16)20(17-12-6-2-7-13-17)24(22(26)23-21)18-14-8-3-9-15-18/h1-15,19-20H,(H,23,25,26)/t19-,20-/m1/s1
InChIKeyYCICIEWNENOAKE-WOJBJXKFSA-N
XLogP4.43
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.47
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,5,6-triphenyl-1,3-diazinane-2,4-dione
CID 602445
(3S,4R)-4-(4-chlorophenyl)-1,3-diphenylazetidin-2-one
CID 71385795
(3R,4S)-3-bromo-4-phenylpyrrolidine-2,5-dione
CID 99563949
(3R,4S)-3-methyl-4-phenylpyrrolidine-2,5-dione
CID 917022
(3R,4R)-3-chloro-4-phenylpyrrolidine-2,5-dione
CID 98010170
(3R,3aS,6aR)-2,3-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 1384542
(3R,4S)-3-hydroxy-1,4-diphenylazetidin-2-one
CID 11424956
(5R,6S)-5,6-diphenyl-2-sulfanylidene-1,3-thiazinan-4-one
CID 94189298
4-(4-fluorophenyl)-1-(4-iodophenyl)-3-phenylazetidin-2-one
CID 15159091
4-hydroxy-3-phenyl-1,4-dihydroquinazoline-2-thione
CID 165355491
3-acetyl-1,4-diphenylazetidin-2-one
CID 12575792
3-phenyl-4-phenylsulfanylpyrrolidine-2,5-dione
CID 14796237

Frequently Asked Questions

What is the IUPAC name of (5R,6S)-1,5,6-triphenyl-2-sulfanylidene-1,3-diazinan-4-one?
The IUPAC name of (5R,6S)-1,5,6-triphenyl-2-sulfanylidene-1,3-diazinan-4-one (CID 40634429) is (5R,6S)-1,5,6-triphenyl-2-sulfanylidene-1,3-diazinan-4-one.
What is the SMILES notation for (5R,6S)-1,5,6-triphenyl-2-sulfanylidene-1,3-diazinan-4-one?
The canonical SMILES for (5R,6S)-1,5,6-triphenyl-2-sulfanylidene-1,3-diazinan-4-one is O=C1NC(=S)N(c2ccccc2)[C@H](c2ccccc2)[C@H]1c1ccccc1.
What is the InChIKey of (5R,6S)-1,5,6-triphenyl-2-sulfanylidene-1,3-diazinan-4-one?
The InChIKey is YCICIEWNENOAKE-WOJBJXKFSA-N. The full InChI is InChI=1S/C22H18N2OS/c25-21-19(16-10-4-1-5-11-16)20(17-12-6-2-7-13-17)24(22(26)23-21)18-14-8-3-9-15-18/h1-15,19-20H,(H,23,25,26)/t19-,20-/m1/s1.
What are the key properties of (5R,6S)-1,5,6-triphenyl-2-sulfanylidene-1,3-diazinan-4-one?
(5R,6S)-1,5,6-triphenyl-2-sulfanylidene-1,3-diazinan-4-one has a molecular weight of 358.47 g/mol, XLogP of 4.43, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S)-1,5,6-triphenyl-2-sulfanylidene-1,3-diazinan-4-one is sourced from PubChem (CID 40634429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).