1-[2-(3,4-dimethoxyphenyl)imino-1,3-thiazinan-3-yl]-3-phenylpropan-1-one

C21H24N2O3S — CID 7916189

IUPAC1-[2-(3,4-dimethoxyphenyl)imino-1,3-thiazinan-3-yl]-3-phenylpropan-1-one
SMILESCOc1ccc(/N=C2\SCCCN2C(=O)CCc2ccccc2)cc1OC
InChIInChI=1S/C21H24N2O3S/c1-25-18-11-10-17(15-19(18)26-2)22-21-23(13-6-14-27-21)20(24)12-9-16-7-4-3-5-8-16/h3-5,7-8,10-11,15H,6,9,12-14H2,1-2H3/b22-21-
InChIKeyWCYPVZCDZCRQCT-DQRAZIAOSA-N
MW384.50 g/mol
LogP4.29
Rot. Bonds6

About 1-[2-(3,4-dimethoxyphenyl)imino-1,3-thiazinan-3-yl]-3-phenylpropan-1-one

1-[2-(3,4-dimethoxyphenyl)imino-1,3-thiazinan-3-yl]-3-phenylpropan-1-one (PubChem CID 7916189) has the molecular formula C21H24N2O3S and a molecular weight of 384.50 g/mol. Its IUPAC name is 1-[2-(3,4-dimethoxyphenyl)imino-1,3-thiazinan-3-yl]-3-phenylpropan-1-one.

Molecular Properties

Compound Name1-[2-(3,4-dimethoxyphenyl)imino-1,3-thiazinan-3-yl]-3-phenylpropan-1-one
PubChem CID7916189
Molecular FormulaC21H24N2O3S
Molecular Weight384.50 g/mol
Exact Mass384.15
IUPAC Name1-[2-(3,4-dimethoxyphenyl)imino-1,3-thiazinan-3-yl]-3-phenylpropan-1-one
SMILESCOc1ccc(/N=C2\SCCCN2C(=O)CCc2ccccc2)cc1OC
InChIInChI=1S/C21H24N2O3S/c1-25-18-11-10-17(15-19(18)26-2)22-21-23(13-6-14-27-21)20(24)12-9-16-7-4-3-5-8-16/h3-5,7-8,10-11,15H,6,9,12-14H2,1-2H3/b22-21-
InChIKeyWCYPVZCDZCRQCT-DQRAZIAOSA-N
XLogP4.29
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.50
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dimethoxyphenyl)imino-1,3-thiazinan-3-yl]-3-phenylpropan-1-one?
The IUPAC name of 1-[2-(3,4-dimethoxyphenyl)imino-1,3-thiazinan-3-yl]-3-phenylpropan-1-one (CID 7916189) is 1-[2-(3,4-dimethoxyphenyl)imino-1,3-thiazinan-3-yl]-3-phenylpropan-1-one.
What is the SMILES notation for 1-[2-(3,4-dimethoxyphenyl)imino-1,3-thiazinan-3-yl]-3-phenylpropan-1-one?
The canonical SMILES for 1-[2-(3,4-dimethoxyphenyl)imino-1,3-thiazinan-3-yl]-3-phenylpropan-1-one is COc1ccc(/N=C2\SCCCN2C(=O)CCc2ccccc2)cc1OC.
What is the InChIKey of 1-[2-(3,4-dimethoxyphenyl)imino-1,3-thiazinan-3-yl]-3-phenylpropan-1-one?
The InChIKey is WCYPVZCDZCRQCT-DQRAZIAOSA-N. The full InChI is InChI=1S/C21H24N2O3S/c1-25-18-11-10-17(15-19(18)26-2)22-21-23(13-6-14-27-21)20(24)12-9-16-7-4-3-5-8-16/h3-5,7-8,10-11,15H,6,9,12-14H2,1-2H3/b22-21-.
What are the key properties of 1-[2-(3,4-dimethoxyphenyl)imino-1,3-thiazinan-3-yl]-3-phenylpropan-1-one?
1-[2-(3,4-dimethoxyphenyl)imino-1,3-thiazinan-3-yl]-3-phenylpropan-1-one has a molecular weight of 384.50 g/mol, XLogP of 4.29, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dimethoxyphenyl)imino-1,3-thiazinan-3-yl]-3-phenylpropan-1-one is sourced from PubChem (CID 7916189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).