6-(4-chlorophenyl)-2-(4-methoxyphenyl)-3-methyl-2H-1,3,5-oxadiazine-4-thione

C17H15ClN2O2S — CID 134915147

IUPAC6-(4-chlorophenyl)-2-(4-methoxyphenyl)-3-methyl-2H-1,3,5-oxadiazine-4-thione
SMILESCOc1ccc(C2OC(c3ccc(Cl)cc3)=NC(=S)N2C)cc1
InChIInChI=1S/C17H15ClN2O2S/c1-20-16(12-5-9-14(21-2)10-6-12)22-15(19-17(20)23)11-3-7-13(18)8-4-11/h3-10,16H,1-2H3
InChIKeyMGJAQBRQXBRZGP-UHFFFAOYSA-N
MW346.84 g/mol
LogP4.04
Rot. Bonds3

About 6-(4-chlorophenyl)-2-(4-methoxyphenyl)-3-methyl-2H-1,3,5-oxadiazine-4-thione

6-(4-chlorophenyl)-2-(4-methoxyphenyl)-3-methyl-2H-1,3,5-oxadiazine-4-thione (PubChem CID 134915147) has the molecular formula C17H15ClN2O2S and a molecular weight of 346.84 g/mol. Its IUPAC name is 6-(4-chlorophenyl)-2-(4-methoxyphenyl)-3-methyl-2H-1,3,5-oxadiazine-4-thione.

Molecular Properties

Compound Name6-(4-chlorophenyl)-2-(4-methoxyphenyl)-3-methyl-2H-1,3,5-oxadiazine-4-thione
PubChem CID134915147
Molecular FormulaC17H15ClN2O2S
Molecular Weight346.84 g/mol
Exact Mass346.05
IUPAC Name6-(4-chlorophenyl)-2-(4-methoxyphenyl)-3-methyl-2H-1,3,5-oxadiazine-4-thione
SMILESCOc1ccc(C2OC(c3ccc(Cl)cc3)=NC(=S)N2C)cc1
InChIInChI=1S/C17H15ClN2O2S/c1-20-16(12-5-9-14(21-2)10-6-12)22-15(19-17(20)23)11-3-7-13(18)8-4-11/h3-10,16H,1-2H3
InChIKeyMGJAQBRQXBRZGP-UHFFFAOYSA-N
XLogP4.04
TPSA34.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.84
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-(4-chlorophenyl)-2-(4-methoxyphenyl)-3-(1,2,4-triazol-4-yl)-2H-1,3,5-oxadiazine-4-thione
CID 46236421
6-(4-chlorophenyl)-3-(2,5-dimethoxyphenyl)-2-(4-methoxyphenyl)-2H-1,3,5-oxadiazine-4-thione
CID 134118251
1-[(2R)-5-(4-chlorophenyl)-2-(4-methoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]propan-1-one
CID 957372
1-chloro-4-(4-methoxyphenyl)benzene
CID 612791
(2S,3S)-2-(4-chlorophenyl)-3-(4-methoxyphenyl)oxirane
CID 101333877
(5S,10bS)-9-chloro-2,5-bis(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 7182198
(5S,10bR)-5-(4-chlorophenyl)-7-methoxy-2-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 7167365
(3S)-3,5-bis(4-chlorophenyl)-2-(4-methoxyphenyl)-3,4-dihydropyrazole
CID 7277243
3,5-bis(4-chlorophenyl)-2-(4-methoxyphenyl)-3,4-dihydropyrazole
CID 46502755
1-chloro-4-methoxybenzene;sulfuryl dichloride
CID 87177696
1-chloro-4-methylbenzene;ethane;1-methoxy-4-methylbenzene
CID 145316184
1-(4-chlorophenyl)-2-(4-methoxyphenyl)-2H-1,3,5-triazine-4,6-diamine
CID 2852146

Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorophenyl)-2-(4-methoxyphenyl)-3-methyl-2H-1,3,5-oxadiazine-4-thione?
The IUPAC name of 6-(4-chlorophenyl)-2-(4-methoxyphenyl)-3-methyl-2H-1,3,5-oxadiazine-4-thione (CID 134915147) is 6-(4-chlorophenyl)-2-(4-methoxyphenyl)-3-methyl-2H-1,3,5-oxadiazine-4-thione.
What is the SMILES notation for 6-(4-chlorophenyl)-2-(4-methoxyphenyl)-3-methyl-2H-1,3,5-oxadiazine-4-thione?
The canonical SMILES for 6-(4-chlorophenyl)-2-(4-methoxyphenyl)-3-methyl-2H-1,3,5-oxadiazine-4-thione is COc1ccc(C2OC(c3ccc(Cl)cc3)=NC(=S)N2C)cc1.
What is the InChIKey of 6-(4-chlorophenyl)-2-(4-methoxyphenyl)-3-methyl-2H-1,3,5-oxadiazine-4-thione?
The InChIKey is MGJAQBRQXBRZGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2O2S/c1-20-16(12-5-9-14(21-2)10-6-12)22-15(19-17(20)23)11-3-7-13(18)8-4-11/h3-10,16H,1-2H3.
What are the key properties of 6-(4-chlorophenyl)-2-(4-methoxyphenyl)-3-methyl-2H-1,3,5-oxadiazine-4-thione?
6-(4-chlorophenyl)-2-(4-methoxyphenyl)-3-methyl-2H-1,3,5-oxadiazine-4-thione has a molecular weight of 346.84 g/mol, XLogP of 4.04, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorophenyl)-2-(4-methoxyphenyl)-3-methyl-2H-1,3,5-oxadiazine-4-thione is sourced from PubChem (CID 134915147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).