3-[[(4,5-dimethyl-1,3-thiazinan-2-ylidene)amino]methyl]benzonitrile

C14H17N3S — CID 137002759

IUPAC3-[[(4,5-dimethyl-1,3-thiazinan-2-ylidene)amino]methyl]benzonitrile
SMILESCC1CS/C(=N\Cc2cccc(C#N)c2)NC1C
InChIInChI=1S/C14H17N3S/c1-10-9-18-14(17-11(10)2)16-8-13-5-3-4-12(6-13)7-15/h3-6,10-11H,8-9H2,1-2H3,(H,16,17)
InChIKeyMYBAXYGGXKEBFZ-UHFFFAOYSA-N
MW259.38 g/mol
LogP2.78
Rot. Bonds2

About 3-[[(4,5-dimethyl-1,3-thiazinan-2-ylidene)amino]methyl]benzonitrile

3-[[(4,5-dimethyl-1,3-thiazinan-2-ylidene)amino]methyl]benzonitrile (PubChem CID 137002759) has the molecular formula C14H17N3S and a molecular weight of 259.38 g/mol. Its IUPAC name is 3-[[(4,5-dimethyl-1,3-thiazinan-2-ylidene)amino]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[(4,5-dimethyl-1,3-thiazinan-2-ylidene)amino]methyl]benzonitrile
PubChem CID137002759
Molecular FormulaC14H17N3S
Molecular Weight259.38 g/mol
Exact Mass259.11
IUPAC Name3-[[(4,5-dimethyl-1,3-thiazinan-2-ylidene)amino]methyl]benzonitrile
SMILESCC1CS/C(=N\Cc2cccc(C#N)c2)NC1C
InChIInChI=1S/C14H17N3S/c1-10-9-18-14(17-11(10)2)16-8-13-5-3-4-12(6-13)7-15/h3-6,10-11H,8-9H2,1-2H3,(H,16,17)
InChIKeyMYBAXYGGXKEBFZ-UHFFFAOYSA-N
XLogP2.78
TPSA48.18 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.38
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[(4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[d][1,3]thiazin-2-ylideneamino)methyl]benzonitrile
CID 136747075
3-[(1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-ylideneamino)methyl]benzonitrile
CID 136747074
4-ethyl-N-[(3-fluorophenyl)methyl]-1,3-thiazolidin-2-imine
CID 135934664
N'-[(3-cyanophenyl)methyl]cyclopentanecarboximidamide
CID 63175813
3-[2-(3-methylpyrrolidin-1-yl)ethyl]benzonitrile
CID 76775692
3-[[(3R)-3-methylpyrrolidin-1-yl]methyl]benzonitrile
CID 58395433
3-[[(2,3-dimethylcyclopentyl)amino]methyl]benzonitrile
CID 64908206
1-(3-cyanophenyl)-N-(2-methylpiperidin-3-yl)methanesulfonamide
CID 114695190
3-[[(4,4-dimethylthian-3-yl)amino]methyl]benzonitrile
CID 79949035
4,5-dimethyl-N-(thiolan-2-ylmethyl)-1,3-thiazinan-2-imine
CID 136948867
3-[(2,3-dimethylpiperazin-1-yl)sulfonylmethyl]benzonitrile;hydrochloride
CID 120725915
3-propylbenzonitrile
CID 18415311

Frequently Asked Questions

What is the IUPAC name of 3-[[(4,5-dimethyl-1,3-thiazinan-2-ylidene)amino]methyl]benzonitrile?
The IUPAC name of 3-[[(4,5-dimethyl-1,3-thiazinan-2-ylidene)amino]methyl]benzonitrile (CID 137002759) is 3-[[(4,5-dimethyl-1,3-thiazinan-2-ylidene)amino]methyl]benzonitrile.
What is the SMILES notation for 3-[[(4,5-dimethyl-1,3-thiazinan-2-ylidene)amino]methyl]benzonitrile?
The canonical SMILES for 3-[[(4,5-dimethyl-1,3-thiazinan-2-ylidene)amino]methyl]benzonitrile is CC1CS/C(=N\Cc2cccc(C#N)c2)NC1C.
What is the InChIKey of 3-[[(4,5-dimethyl-1,3-thiazinan-2-ylidene)amino]methyl]benzonitrile?
The InChIKey is MYBAXYGGXKEBFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3S/c1-10-9-18-14(17-11(10)2)16-8-13-5-3-4-12(6-13)7-15/h3-6,10-11H,8-9H2,1-2H3,(H,16,17).
What are the key properties of 3-[[(4,5-dimethyl-1,3-thiazinan-2-ylidene)amino]methyl]benzonitrile?
3-[[(4,5-dimethyl-1,3-thiazinan-2-ylidene)amino]methyl]benzonitrile has a molecular weight of 259.38 g/mol, XLogP of 2.78, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(4,5-dimethyl-1,3-thiazinan-2-ylidene)amino]methyl]benzonitrile is sourced from PubChem (CID 137002759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).