3-methoxy-4-[(4-methyl-5,6-dihydro-4H-1,3-thiazin-2-yl)amino]benzonitrile

C13H15N3OS — CID 104849659

IUPAC3-methoxy-4-[(4-methyl-5,6-dihydro-4H-1,3-thiazin-2-yl)amino]benzonitrile
SMILESCOc1cc(C#N)ccc1NC1=NC(C)CCS1
InChIInChI=1S/C13H15N3OS/c1-9-5-6-18-13(15-9)16-11-4-3-10(8-14)7-12(11)17-2/h3-4,7,9H,5-6H2,1-2H3,(H,15,16)
InChIKeyNFKPTWLREDVWPJ-UHFFFAOYSA-N
MW261.35 g/mol
LogP2.86
Rot. Bonds2

About 3-methoxy-4-[(4-methyl-5,6-dihydro-4H-1,3-thiazin-2-yl)amino]benzonitrile

3-methoxy-4-[(4-methyl-5,6-dihydro-4H-1,3-thiazin-2-yl)amino]benzonitrile (PubChem CID 104849659) has the molecular formula C13H15N3OS and a molecular weight of 261.35 g/mol. Its IUPAC name is 3-methoxy-4-[(4-methyl-5,6-dihydro-4H-1,3-thiazin-2-yl)amino]benzonitrile.

Molecular Properties

Compound Name3-methoxy-4-[(4-methyl-5,6-dihydro-4H-1,3-thiazin-2-yl)amino]benzonitrile
PubChem CID104849659
Molecular FormulaC13H15N3OS
Molecular Weight261.35 g/mol
Exact Mass261.09
IUPAC Name3-methoxy-4-[(4-methyl-5,6-dihydro-4H-1,3-thiazin-2-yl)amino]benzonitrile
SMILESCOc1cc(C#N)ccc1NC1=NC(C)CCS1
InChIInChI=1S/C13H15N3OS/c1-9-5-6-18-13(15-9)16-11-4-3-10(8-14)7-12(11)17-2/h3-4,7,9H,5-6H2,1-2H3,(H,15,16)
InChIKeyNFKPTWLREDVWPJ-UHFFFAOYSA-N
XLogP2.86
TPSA57.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.35
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-fluoro-2-methoxyphenyl)-4-methyl-5,6-dihydro-4H-1,3-thiazin-2-amine
CID 83187825
N-(2-methoxy-5-methylphenyl)-4-methyl-5,6-dihydro-4H-1,3-thiazin-2-amine
CID 83187934
ethane;3-methoxy-4-(methylamino)benzonitrile
CID 176701430
N-[4-bromo-2-(trifluoromethoxy)phenyl]-4-methyl-5,6-dihydro-4H-1,3-thiazin-2-amine
CID 103193509
4-[(4-tert-butyl-5,6-dihydro-4H-1,3-thiazin-2-yl)amino]-3-chlorobenzonitrile
CID 106352353
4-methyl-N-[2-(trifluoromethoxy)phenyl]-5,6-dihydro-4H-1,3-thiazin-2-amine
CID 83187369
4-methyl-3-[(4-propan-2-yl-5,6-dihydro-4H-1,3-thiazin-2-yl)amino]benzonitrile
CID 106351686
4-(cyclobutylmethylamino)-3-methoxybenzonitrile
CID 104843580
4-(4,5-dihydro-1H-imidazol-2-ylamino)-3-methoxybenzonitrile
CID 114400407
4-[(4,4-dimethylthian-3-yl)amino]-3-methoxybenzonitrile
CID 104847986
4-hydrazinyl-3-methoxybenzonitrile
CID 53404328
4-(4-aminoanilino)-3-methoxybenzonitrile
CID 104847876

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-[(4-methyl-5,6-dihydro-4H-1,3-thiazin-2-yl)amino]benzonitrile?
The IUPAC name of 3-methoxy-4-[(4-methyl-5,6-dihydro-4H-1,3-thiazin-2-yl)amino]benzonitrile (CID 104849659) is 3-methoxy-4-[(4-methyl-5,6-dihydro-4H-1,3-thiazin-2-yl)amino]benzonitrile.
What is the SMILES notation for 3-methoxy-4-[(4-methyl-5,6-dihydro-4H-1,3-thiazin-2-yl)amino]benzonitrile?
The canonical SMILES for 3-methoxy-4-[(4-methyl-5,6-dihydro-4H-1,3-thiazin-2-yl)amino]benzonitrile is COc1cc(C#N)ccc1NC1=NC(C)CCS1.
What is the InChIKey of 3-methoxy-4-[(4-methyl-5,6-dihydro-4H-1,3-thiazin-2-yl)amino]benzonitrile?
The InChIKey is NFKPTWLREDVWPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3OS/c1-9-5-6-18-13(15-9)16-11-4-3-10(8-14)7-12(11)17-2/h3-4,7,9H,5-6H2,1-2H3,(H,15,16).
What are the key properties of 3-methoxy-4-[(4-methyl-5,6-dihydro-4H-1,3-thiazin-2-yl)amino]benzonitrile?
3-methoxy-4-[(4-methyl-5,6-dihydro-4H-1,3-thiazin-2-yl)amino]benzonitrile has a molecular weight of 261.35 g/mol, XLogP of 2.86, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-[(4-methyl-5,6-dihydro-4H-1,3-thiazin-2-yl)amino]benzonitrile is sourced from PubChem (CID 104849659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).