N-[(3-methylphenyl)methyl]-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine

C16H22N2S — CID 136746967

IUPACN-[(3-methylphenyl)methyl]-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine
SMILESCc1cccc(C/N=C2/NC3CCCCC3CS2)c1
InChIInChI=1S/C16H22N2S/c1-12-5-4-6-13(9-12)10-17-16-18-15-8-3-2-7-14(15)11-19-16/h4-6,9,14-15H,2-3,7-8,10-11H2,1H3,(H,17,18)
InChIKeyIBWUCTQJJYHZCF-UHFFFAOYSA-N
MW274.43 g/mol
LogP3.75
Rot. Bonds2

About N-[(3-methylphenyl)methyl]-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine

N-[(3-methylphenyl)methyl]-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine (PubChem CID 136746967) has the molecular formula C16H22N2S and a molecular weight of 274.43 g/mol. Its IUPAC name is N-[(3-methylphenyl)methyl]-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine.

Molecular Properties

Compound NameN-[(3-methylphenyl)methyl]-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine
PubChem CID136746967
Molecular FormulaC16H22N2S
Molecular Weight274.43 g/mol
Exact Mass274.15
IUPAC NameN-[(3-methylphenyl)methyl]-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine
SMILESCc1cccc(C/N=C2/NC3CCCCC3CS2)c1
InChIInChI=1S/C16H22N2S/c1-12-5-4-6-13(9-12)10-17-16-18-15-8-3-2-7-14(15)11-19-16/h4-6,9,14-15H,2-3,7-8,10-11H2,1H3,(H,17,18)
InChIKeyIBWUCTQJJYHZCF-UHFFFAOYSA-N
XLogP3.75
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.43
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-ethylphenyl)methyl]-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine
CID 136747379
N-[(3,4-difluorophenyl)methyl]-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine
CID 136746998
N-[(3-chloro-4-fluorophenyl)methyl]-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine
CID 136747087
N-(2-phenylethyl)-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine
CID 136746896
N-[(3-methylcyclopentyl)methyl]-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine
CID 136747385
4-ethyl-N-[(3-fluorophenyl)methyl]-1,3-thiazolidin-2-imine
CID 135934664
N-[1-(1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-ylideneamino)propan-2-yl]-N-methylcyclopropanamine
CID 136747457
N-(oxolan-2-ylmethyl)-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine
CID 136746915
N-[[1-(2-methoxyethyl)cyclopropyl]methyl]-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine
CID 136747419
N-[(1-methylpyrrolidin-2-yl)methyl]-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[d][1,3]thiazin-2-imine
CID 136747468
(3-methylphenyl)methanamine;N-[(3-methylphenyl)methyl]-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-imine;2-methylsulfanyl-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole
CID 159151082
N-[3-(2-methoxyethoxy)propyl]-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[d][1,3]thiazin-2-imine
CID 136747399

Frequently Asked Questions

What is the IUPAC name of N-[(3-methylphenyl)methyl]-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine?
The IUPAC name of N-[(3-methylphenyl)methyl]-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine (CID 136746967) is N-[(3-methylphenyl)methyl]-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine.
What is the SMILES notation for N-[(3-methylphenyl)methyl]-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine?
The canonical SMILES for N-[(3-methylphenyl)methyl]-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine is Cc1cccc(C/N=C2/NC3CCCCC3CS2)c1.
What is the InChIKey of N-[(3-methylphenyl)methyl]-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine?
The InChIKey is IBWUCTQJJYHZCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2S/c1-12-5-4-6-13(9-12)10-17-16-18-15-8-3-2-7-14(15)11-19-16/h4-6,9,14-15H,2-3,7-8,10-11H2,1H3,(H,17,18).
What are the key properties of N-[(3-methylphenyl)methyl]-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine?
N-[(3-methylphenyl)methyl]-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine has a molecular weight of 274.43 g/mol, XLogP of 3.75, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methylphenyl)methyl]-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine is sourced from PubChem (CID 136746967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).