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

C14H26N2S — CID 136747120

IUPACN-(4-methylpentyl)-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine
SMILESCC(C)CCC/N=C1/NC2CCCCC2CS1
InChIInChI=1S/C14H26N2S/c1-11(2)6-5-9-15-14-16-13-8-4-3-7-12(13)10-17-14/h11-13H,3-10H2,1-2H3,(H,15,16)
InChIKeyDACXOCCVZSOOTQ-UHFFFAOYSA-N
MW254.44 g/mol
LogP3.67
Rot. Bonds4

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

N-(4-methylpentyl)-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine (PubChem CID 136747120) has the molecular formula C14H26N2S and a molecular weight of 254.44 g/mol. Its IUPAC name is N-(4-methylpentyl)-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine.

Molecular Properties

Compound NameN-(4-methylpentyl)-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine
PubChem CID136747120
Molecular FormulaC14H26N2S
Molecular Weight254.44 g/mol
Exact Mass254.18
IUPAC NameN-(4-methylpentyl)-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine
SMILESCC(C)CCC/N=C1/NC2CCCCC2CS1
InChIInChI=1S/C14H26N2S/c1-11(2)6-5-9-15-14-16-13-8-4-3-7-12(13)10-17-14/h11-13H,3-10H2,1-2H3,(H,15,16)
InChIKeyDACXOCCVZSOOTQ-UHFFFAOYSA-N
XLogP3.67
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.44
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-(4-methylpentyl)-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine with MolForge

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Related Compounds

N-(2-methylcyclohexyl)-4,5-dihydro-1,3-thiazol-2-amine
CID 3792463
N-(2-methylcyclohexyl)-5,6-dihydro-4H-1,3-thiazin-2-amine
CID 5018374
5-methyl-N-(2-methylcyclohexyl)-4,5-dihydro-1,3-thiazol-2-amine
CID 2999911
N-(4,4,4-trifluorobutan-2-yl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine
CID 114179099
N-(2,2,2-trifluoroethyl)-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine
CID 136746892
N-(3,3,3-trifluoropropyl)-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine
CID 136747122
N-(2,2-difluoroethyl)-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine
CID 136747253
N-(4,4,4-trifluorobutyl)-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine
CID 136747255
N-(5,5,5-trifluoropentyl)-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine
CID 136747257
N-(2,2,3,3-tetrafluoropropyl)-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine
CID 136747488
N-[2-(trifluoromethylsulfanyl)ethyl]-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine
CID 136842358
N-(2-fluoroethyl)-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine
CID 137153620

Frequently Asked Questions

What is the IUPAC name of N-(4-methylpentyl)-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine?
The IUPAC name of N-(4-methylpentyl)-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine (CID 136747120) is N-(4-methylpentyl)-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine.
What is the SMILES notation for N-(4-methylpentyl)-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine?
The canonical SMILES for N-(4-methylpentyl)-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine is CC(C)CCC/N=C1/NC2CCCCC2CS1.
What is the InChIKey of N-(4-methylpentyl)-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine?
The InChIKey is DACXOCCVZSOOTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2S/c1-11(2)6-5-9-15-14-16-13-8-4-3-7-12(13)10-17-14/h11-13H,3-10H2,1-2H3,(H,15,16).
What are the key properties of N-(4-methylpentyl)-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine?
N-(4-methylpentyl)-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine has a molecular weight of 254.44 g/mol, XLogP of 3.67, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylpentyl)-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine is sourced from PubChem (CID 136747120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).