N-[2-(3-methylbutoxy)ethyl]-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[d][1,3]thiazin-2-imine

C14H26N2OS — CID 136993499

IUPACN-[2-(3-methylbutoxy)ethyl]-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[d][1,3]thiazin-2-imine
SMILESCC(C)CCOCC/N=C1/NC2CCCC2CS1
InChIInChI=1S/C14H26N2OS/c1-11(2)6-8-17-9-7-15-14-16-13-5-3-4-12(13)10-18-14/h11-13H,3-10H2,1-2H3,(H,15,16)
InChIKeyXONATMIIIIKBEP-UHFFFAOYSA-N
MW270.44 g/mol
LogP2.91
Rot. Bonds6

About N-[2-(3-methylbutoxy)ethyl]-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[d][1,3]thiazin-2-imine

N-[2-(3-methylbutoxy)ethyl]-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[d][1,3]thiazin-2-imine (PubChem CID 136993499) has the molecular formula C14H26N2OS and a molecular weight of 270.44 g/mol. Its IUPAC name is N-[2-(3-methylbutoxy)ethyl]-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[d][1,3]thiazin-2-imine.

Molecular Properties

Compound NameN-[2-(3-methylbutoxy)ethyl]-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[d][1,3]thiazin-2-imine
PubChem CID136993499
Molecular FormulaC14H26N2OS
Molecular Weight270.44 g/mol
Exact Mass270.18
IUPAC NameN-[2-(3-methylbutoxy)ethyl]-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[d][1,3]thiazin-2-imine
SMILESCC(C)CCOCC/N=C1/NC2CCCC2CS1
InChIInChI=1S/C14H26N2OS/c1-11(2)6-8-17-9-7-15-14-16-13-5-3-4-12(13)10-18-14/h11-13H,3-10H2,1-2H3,(H,15,16)
InChIKeyXONATMIIIIKBEP-UHFFFAOYSA-N
XLogP2.91
TPSA33.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.44
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(4-methylpentyl)-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine
CID 136747120
N-[2-(2,2-difluoroethoxy)ethyl]-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine
CID 136993584
N-[3-(2-methoxyethoxy)propyl]-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[d][1,3]thiazin-2-imine
CID 136747399
3-(4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[d][1,3]thiazin-2-ylideneamino)-N-methyl-N-propan-2-ylpropan-1-amine
CID 136747473
N-ethyl-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine
CID 136713680
N-(2-phenylethyl)-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine
CID 136746896
N-[2-(2-methylpropoxy)ethyl]-4-(2-methylpropyl)-1,3-thiazolidin-2-imine
CID 136952014
N-[(1-methylcyclopentyl)methyl]-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[d][1,3]thiazin-2-imine
CID 136993516
N-[[1-(2-methoxyethyl)cyclopropyl]methyl]-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[d][1,3]thiazin-2-imine
CID 136747420
N-[1-(1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-ylideneamino)propan-2-yl]-N-methylcyclopropanamine
CID 136747457
3-(4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[d][1,3]thiazin-2-ylideneamino)-N-cyclopropylpropanamide
CID 136993526
N-(5,5,5-trifluoropentyl)-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine
CID 136747257

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-methylbutoxy)ethyl]-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[d][1,3]thiazin-2-imine?
The IUPAC name of N-[2-(3-methylbutoxy)ethyl]-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[d][1,3]thiazin-2-imine (CID 136993499) is N-[2-(3-methylbutoxy)ethyl]-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[d][1,3]thiazin-2-imine.
What is the SMILES notation for N-[2-(3-methylbutoxy)ethyl]-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[d][1,3]thiazin-2-imine?
The canonical SMILES for N-[2-(3-methylbutoxy)ethyl]-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[d][1,3]thiazin-2-imine is CC(C)CCOCC/N=C1/NC2CCCC2CS1.
What is the InChIKey of N-[2-(3-methylbutoxy)ethyl]-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[d][1,3]thiazin-2-imine?
The InChIKey is XONATMIIIIKBEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2OS/c1-11(2)6-8-17-9-7-15-14-16-13-5-3-4-12(13)10-18-14/h11-13H,3-10H2,1-2H3,(H,15,16).
What are the key properties of N-[2-(3-methylbutoxy)ethyl]-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[d][1,3]thiazin-2-imine?
N-[2-(3-methylbutoxy)ethyl]-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[d][1,3]thiazin-2-imine has a molecular weight of 270.44 g/mol, XLogP of 2.91, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-methylbutoxy)ethyl]-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[d][1,3]thiazin-2-imine is sourced from PubChem (CID 136993499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).