[(4S,5R)-4-(2-methoxyphenyl)-6-methylidene-2-sulfanylidene-1,3-diazinan-5-yl]-phenylmethanone

C19H18N2O2S — CID 2451559

IUPAC[(4S,5R)-4-(2-methoxyphenyl)-6-methylidene-2-sulfanylidene-1,3-diazinan-5-yl]-phenylmethanone
SMILESC=C1NC(=S)N[C@H](c2ccccc2OC)[C@H]1C(=O)c1ccccc1
InChIInChI=1S/C19H18N2O2S/c1-12-16(18(22)13-8-4-3-5-9-13)17(21-19(24)20-12)14-10-6-7-11-15(14)23-2/h3-11,16-17H,1H2,2H3,(H2,20,21,24)/t16-,17+/m0/s1
InChIKeyCKWBPTPLBBLFSI-DLBZAZTESA-N
MW338.43 g/mol
LogP3.23
Rot. Bonds4

About [(4S,5R)-4-(2-methoxyphenyl)-6-methylidene-2-sulfanylidene-1,3-diazinan-5-yl]-phenylmethanone

[(4S,5R)-4-(2-methoxyphenyl)-6-methylidene-2-sulfanylidene-1,3-diazinan-5-yl]-phenylmethanone (PubChem CID 2451559) has the molecular formula C19H18N2O2S and a molecular weight of 338.43 g/mol. Its IUPAC name is [(4S,5R)-4-(2-methoxyphenyl)-6-methylidene-2-sulfanylidene-1,3-diazinan-5-yl]-phenylmethanone.

Molecular Properties

Compound Name[(4S,5R)-4-(2-methoxyphenyl)-6-methylidene-2-sulfanylidene-1,3-diazinan-5-yl]-phenylmethanone
PubChem CID2451559
Molecular FormulaC19H18N2O2S
Molecular Weight338.43 g/mol
Exact Mass338.11
IUPAC Name[(4S,5R)-4-(2-methoxyphenyl)-6-methylidene-2-sulfanylidene-1,3-diazinan-5-yl]-phenylmethanone
SMILESC=C1NC(=S)N[C@H](c2ccccc2OC)[C@H]1C(=O)c1ccccc1
InChIInChI=1S/C19H18N2O2S/c1-12-16(18(22)13-8-4-3-5-9-13)17(21-19(24)20-12)14-10-6-7-11-15(14)23-2/h3-11,16-17H,1H2,2H3,(H2,20,21,24)/t16-,17+/m0/s1
InChIKeyCKWBPTPLBBLFSI-DLBZAZTESA-N
XLogP3.23
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.43
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4R,5S)-4-[2-(difluoromethoxy)phenyl]-6-methylidene-N-phenyl-2-sulfanylidene-1,3-diazinane-5-carboxamide
CID 2416516
(4S,5R)-4-[2-(difluoromethoxy)phenyl]-6-methylidene-N-phenyl-2-sulfanylidene-1,3-diazinane-5-carboxamide
CID 2416513
ethyl 4-(2,4-dimethoxyphenyl)-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxylate
CID 3288610
methyl 4-methylidene-2-sulfanylidene-6-(2,4,5-trimethoxyphenyl)-1,3-diazinane-5-carboxylate
CID 5051850
[(4R,5S)-4-(2,3-dimethoxyphenyl)-6-methylidene-2-sulfanylidene-1,3-diazinan-5-yl]-morpholin-4-ylmethanone
CID 2416829
[(5R,6S)-4-methylidene-6-(3-nitrophenyl)-2-sulfanylidene-1,3-diazinan-5-yl]-phenylmethanone
CID 2398813
(4S,5R)-4-(2-cyclopentyloxyphenyl)-6-methylidene-N-(3-methylphenyl)-2-sulfanylidene-1,3-diazinane-5-carboxamide
CID 2213817
1-[(4R)-4-(2-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone
CID 761962
(4R,5S)-4-(2-bromophenyl)-N-(3,5-dimethylphenyl)-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxamide
CID 2203148
(4R,5R)-4-[2-(2-amino-2-oxoethoxy)phenyl]-N-benzyl-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxamide
CID 2236017
(4S,5R)-5-benzoyl-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-6-methylidene-1,3-diazinan-2-one
CID 2200788
(4S,5R)-5-benzoyl-4-(2,5-dimethylphenyl)-6-methylidene-1,3-diazinan-2-one
CID 2392471

Frequently Asked Questions

What is the IUPAC name of [(4S,5R)-4-(2-methoxyphenyl)-6-methylidene-2-sulfanylidene-1,3-diazinan-5-yl]-phenylmethanone?
The IUPAC name of [(4S,5R)-4-(2-methoxyphenyl)-6-methylidene-2-sulfanylidene-1,3-diazinan-5-yl]-phenylmethanone (CID 2451559) is [(4S,5R)-4-(2-methoxyphenyl)-6-methylidene-2-sulfanylidene-1,3-diazinan-5-yl]-phenylmethanone.
What is the SMILES notation for [(4S,5R)-4-(2-methoxyphenyl)-6-methylidene-2-sulfanylidene-1,3-diazinan-5-yl]-phenylmethanone?
The canonical SMILES for [(4S,5R)-4-(2-methoxyphenyl)-6-methylidene-2-sulfanylidene-1,3-diazinan-5-yl]-phenylmethanone is C=C1NC(=S)N[C@H](c2ccccc2OC)[C@H]1C(=O)c1ccccc1.
What is the InChIKey of [(4S,5R)-4-(2-methoxyphenyl)-6-methylidene-2-sulfanylidene-1,3-diazinan-5-yl]-phenylmethanone?
The InChIKey is CKWBPTPLBBLFSI-DLBZAZTESA-N. The full InChI is InChI=1S/C19H18N2O2S/c1-12-16(18(22)13-8-4-3-5-9-13)17(21-19(24)20-12)14-10-6-7-11-15(14)23-2/h3-11,16-17H,1H2,2H3,(H2,20,21,24)/t16-,17+/m0/s1.
What are the key properties of [(4S,5R)-4-(2-methoxyphenyl)-6-methylidene-2-sulfanylidene-1,3-diazinan-5-yl]-phenylmethanone?
[(4S,5R)-4-(2-methoxyphenyl)-6-methylidene-2-sulfanylidene-1,3-diazinan-5-yl]-phenylmethanone has a molecular weight of 338.43 g/mol, XLogP of 3.23, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,5R)-4-(2-methoxyphenyl)-6-methylidene-2-sulfanylidene-1,3-diazinan-5-yl]-phenylmethanone is sourced from PubChem (CID 2451559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).