[2-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-oxazin-4-yl]-(3,5-dichloro-4-phenylmethoxyphenyl)methanethione

C25H21Cl2NO2S — CID 90729424

IUPAC[2-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-oxazin-4-yl]-(3,5-dichloro-4-phenylmethoxyphenyl)methanethione
SMILESS=C(c1cc(Cl)c(OCc2ccccc2)c(Cl)c1)N1C=COC(CC2=CC=CCC2)=C1
InChIInChI=1S/C25H21Cl2NO2S/c26-22-14-20(15-23(27)24(22)30-17-19-9-5-2-6-10-19)25(31)28-11-12-29-21(16-28)13-18-7-3-1-4-8-18/h1-3,5-7,9-12,14-16H,4,8,13,17H2
InChIKeyFHRGTIWHBYVJPW-UHFFFAOYSA-N
MW470.42 g/mol
LogP7.56
Rot. Bonds6

About [2-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-oxazin-4-yl]-(3,5-dichloro-4-phenylmethoxyphenyl)methanethione

[2-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-oxazin-4-yl]-(3,5-dichloro-4-phenylmethoxyphenyl)methanethione (PubChem CID 90729424) has the molecular formula C25H21Cl2NO2S and a molecular weight of 470.42 g/mol. Its IUPAC name is [2-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-oxazin-4-yl]-(3,5-dichloro-4-phenylmethoxyphenyl)methanethione.

Molecular Properties

Compound Name[2-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-oxazin-4-yl]-(3,5-dichloro-4-phenylmethoxyphenyl)methanethione
PubChem CID90729424
Molecular FormulaC25H21Cl2NO2S
Molecular Weight470.42 g/mol
Exact Mass469.07
IUPAC Name[2-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-oxazin-4-yl]-(3,5-dichloro-4-phenylmethoxyphenyl)methanethione
SMILESS=C(c1cc(Cl)c(OCc2ccccc2)c(Cl)c1)N1C=COC(CC2=CC=CCC2)=C1
InChIInChI=1S/C25H21Cl2NO2S/c26-22-14-20(15-23(27)24(22)30-17-19-9-5-2-6-10-19)25(31)28-11-12-29-21(16-28)13-18-7-3-1-4-8-18/h1-3,5-7,9-12,14-16H,4,8,13,17H2
InChIKeyFHRGTIWHBYVJPW-UHFFFAOYSA-N
XLogP7.56
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.42
LogP ≤ 57.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-oxazin-4-yl]-(3,5-dichloro-4-phenylmethoxyphenyl)methanethione?
The IUPAC name of [2-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-oxazin-4-yl]-(3,5-dichloro-4-phenylmethoxyphenyl)methanethione (CID 90729424) is [2-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-oxazin-4-yl]-(3,5-dichloro-4-phenylmethoxyphenyl)methanethione.
What is the SMILES notation for [2-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-oxazin-4-yl]-(3,5-dichloro-4-phenylmethoxyphenyl)methanethione?
The canonical SMILES for [2-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-oxazin-4-yl]-(3,5-dichloro-4-phenylmethoxyphenyl)methanethione is S=C(c1cc(Cl)c(OCc2ccccc2)c(Cl)c1)N1C=COC(CC2=CC=CCC2)=C1.
What is the InChIKey of [2-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-oxazin-4-yl]-(3,5-dichloro-4-phenylmethoxyphenyl)methanethione?
The InChIKey is FHRGTIWHBYVJPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21Cl2NO2S/c26-22-14-20(15-23(27)24(22)30-17-19-9-5-2-6-10-19)25(31)28-11-12-29-21(16-28)13-18-7-3-1-4-8-18/h1-3,5-7,9-12,14-16H,4,8,13,17H2.
What are the key properties of [2-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-oxazin-4-yl]-(3,5-dichloro-4-phenylmethoxyphenyl)methanethione?
[2-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-oxazin-4-yl]-(3,5-dichloro-4-phenylmethoxyphenyl)methanethione has a molecular weight of 470.42 g/mol, XLogP of 7.56, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-oxazin-4-yl]-(3,5-dichloro-4-phenylmethoxyphenyl)methanethione is sourced from PubChem (CID 90729424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).