3-(3,4-dimethylphenyl)-2-pyridin-3-yl-1,3-thiazinan-4-one

C17H18N2OS — CID 13304173

IUPAC3-(3,4-dimethylphenyl)-2-pyridin-3-yl-1,3-thiazinan-4-one
SMILESCc1ccc(N2C(=O)CCSC2c2cccnc2)cc1C
InChIInChI=1S/C17H18N2OS/c1-12-5-6-15(10-13(12)2)19-16(20)7-9-21-17(19)14-4-3-8-18-11-14/h3-6,8,10-11,17H,7,9H2,1-2H3
InChIKeyXQWCZCWZQPWTJY-UHFFFAOYSA-N
MW298.41 g/mol
LogP3.87
Rot. Bonds2

About 3-(3,4-dimethylphenyl)-2-pyridin-3-yl-1,3-thiazinan-4-one

3-(3,4-dimethylphenyl)-2-pyridin-3-yl-1,3-thiazinan-4-one (PubChem CID 13304173) has the molecular formula C17H18N2OS and a molecular weight of 298.41 g/mol. Its IUPAC name is 3-(3,4-dimethylphenyl)-2-pyridin-3-yl-1,3-thiazinan-4-one.

Molecular Properties

Compound Name3-(3,4-dimethylphenyl)-2-pyridin-3-yl-1,3-thiazinan-4-one
PubChem CID13304173
Molecular FormulaC17H18N2OS
Molecular Weight298.41 g/mol
Exact Mass298.11
IUPAC Name3-(3,4-dimethylphenyl)-2-pyridin-3-yl-1,3-thiazinan-4-one
SMILESCc1ccc(N2C(=O)CCSC2c2cccnc2)cc1C
InChIInChI=1S/C17H18N2OS/c1-12-5-6-15(10-13(12)2)19-16(20)7-9-21-17(19)14-4-3-8-18-11-14/h3-6,8,10-11,17H,7,9H2,1-2H3
InChIKeyXQWCZCWZQPWTJY-UHFFFAOYSA-N
XLogP3.87
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethylphenyl)-2-pyridin-3-yl-1,3-thiazinan-4-one?
The IUPAC name of 3-(3,4-dimethylphenyl)-2-pyridin-3-yl-1,3-thiazinan-4-one (CID 13304173) is 3-(3,4-dimethylphenyl)-2-pyridin-3-yl-1,3-thiazinan-4-one.
What is the SMILES notation for 3-(3,4-dimethylphenyl)-2-pyridin-3-yl-1,3-thiazinan-4-one?
The canonical SMILES for 3-(3,4-dimethylphenyl)-2-pyridin-3-yl-1,3-thiazinan-4-one is Cc1ccc(N2C(=O)CCSC2c2cccnc2)cc1C.
What is the InChIKey of 3-(3,4-dimethylphenyl)-2-pyridin-3-yl-1,3-thiazinan-4-one?
The InChIKey is XQWCZCWZQPWTJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2OS/c1-12-5-6-15(10-13(12)2)19-16(20)7-9-21-17(19)14-4-3-8-18-11-14/h3-6,8,10-11,17H,7,9H2,1-2H3.
What are the key properties of 3-(3,4-dimethylphenyl)-2-pyridin-3-yl-1,3-thiazinan-4-one?
3-(3,4-dimethylphenyl)-2-pyridin-3-yl-1,3-thiazinan-4-one has a molecular weight of 298.41 g/mol, XLogP of 3.87, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethylphenyl)-2-pyridin-3-yl-1,3-thiazinan-4-one is sourced from PubChem (CID 13304173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).