4-[2-(2,6-dimethylphenyl)imino-1,3-thiazinane-3-carbonyl]benzonitrile

C20H19N3OS — CID 8800345

IUPAC4-[2-(2,6-dimethylphenyl)imino-1,3-thiazinane-3-carbonyl]benzonitrile
SMILESCc1cccc(C)c1/N=C1\SCCCN1C(=O)c1ccc(C#N)cc1
InChIInChI=1S/C20H19N3OS/c1-14-5-3-6-15(2)18(14)22-20-23(11-4-12-25-20)19(24)17-9-7-16(13-21)8-10-17/h3,5-10H,4,11-12H2,1-2H3/b22-20-
InChIKeyGDPKFGJHZVVFHU-XDOYNYLZSA-N
MW349.46 g/mol
LogP4.44
Rot. Bonds2

About 4-[2-(2,6-dimethylphenyl)imino-1,3-thiazinane-3-carbonyl]benzonitrile

4-[2-(2,6-dimethylphenyl)imino-1,3-thiazinane-3-carbonyl]benzonitrile (PubChem CID 8800345) has the molecular formula C20H19N3OS and a molecular weight of 349.46 g/mol. Its IUPAC name is 4-[2-(2,6-dimethylphenyl)imino-1,3-thiazinane-3-carbonyl]benzonitrile.

Molecular Properties

Compound Name4-[2-(2,6-dimethylphenyl)imino-1,3-thiazinane-3-carbonyl]benzonitrile
PubChem CID8800345
Molecular FormulaC20H19N3OS
Molecular Weight349.46 g/mol
Exact Mass349.12
IUPAC Name4-[2-(2,6-dimethylphenyl)imino-1,3-thiazinane-3-carbonyl]benzonitrile
SMILESCc1cccc(C)c1/N=C1\SCCCN1C(=O)c1ccc(C#N)cc1
InChIInChI=1S/C20H19N3OS/c1-14-5-3-6-15(2)18(14)22-20-23(11-4-12-25-20)19(24)17-9-7-16(13-21)8-10-17/h3,5-10H,4,11-12H2,1-2H3/b22-20-
InChIKeyGDPKFGJHZVVFHU-XDOYNYLZSA-N
XLogP4.44
TPSA56.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.46
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(3-chloro-4-methylphenyl)imino-1,3-thiazinane-3-carbonyl]benzonitrile
CID 7943512
[2-(2,5-dimethylphenyl)imino-1,3-thiazinan-3-yl]-naphthalen-2-ylmethanone
CID 7943468
1-[4-[[3-(3,5-dimethylbenzoyl)-1,3-thiazinan-2-ylidene]amino]phenyl]ethanone
CID 7943621
4-cyano-N-[2-methyl-6-(pyrrolidine-1-carbonyl)phenyl]benzamide
CID 86980033
4-(2-oxopiperidine-1-carbonyl)benzonitrile
CID 141391149
[2-(4-ethoxyphenyl)imino-1,3-thiazinan-3-yl]-(3-methylphenyl)methanone
CID 7948630
4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]benzonitrile
CID 2426903
(2-benzylimino-1,3-thiazinan-3-yl)-(4-nitrophenyl)methanone
CID 2123940
4-(4-methyl-2,3-dihydroquinoxaline-1-carbonyl)benzonitrile
CID 53013850
4-(azepane-1-carbonyl)benzonitrile
CID 7964092
[2-(2-methylphenyl)imino-1,3-thiazinan-3-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
CID 7947771
N-propan-2-yl-4-[2-(2-propan-2-ylphenyl)imino-1,3-thiazinane-3-carbonyl]benzenesulfonamide
CID 16592422

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,6-dimethylphenyl)imino-1,3-thiazinane-3-carbonyl]benzonitrile?
The IUPAC name of 4-[2-(2,6-dimethylphenyl)imino-1,3-thiazinane-3-carbonyl]benzonitrile (CID 8800345) is 4-[2-(2,6-dimethylphenyl)imino-1,3-thiazinane-3-carbonyl]benzonitrile.
What is the SMILES notation for 4-[2-(2,6-dimethylphenyl)imino-1,3-thiazinane-3-carbonyl]benzonitrile?
The canonical SMILES for 4-[2-(2,6-dimethylphenyl)imino-1,3-thiazinane-3-carbonyl]benzonitrile is Cc1cccc(C)c1/N=C1\SCCCN1C(=O)c1ccc(C#N)cc1.
What is the InChIKey of 4-[2-(2,6-dimethylphenyl)imino-1,3-thiazinane-3-carbonyl]benzonitrile?
The InChIKey is GDPKFGJHZVVFHU-XDOYNYLZSA-N. The full InChI is InChI=1S/C20H19N3OS/c1-14-5-3-6-15(2)18(14)22-20-23(11-4-12-25-20)19(24)17-9-7-16(13-21)8-10-17/h3,5-10H,4,11-12H2,1-2H3/b22-20-.
What are the key properties of 4-[2-(2,6-dimethylphenyl)imino-1,3-thiazinane-3-carbonyl]benzonitrile?
4-[2-(2,6-dimethylphenyl)imino-1,3-thiazinane-3-carbonyl]benzonitrile has a molecular weight of 349.46 g/mol, XLogP of 4.44, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,6-dimethylphenyl)imino-1,3-thiazinane-3-carbonyl]benzonitrile is sourced from PubChem (CID 8800345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).