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

C13H24N2O2S — CID 136747399

IUPACN-[3-(2-methoxyethoxy)propyl]-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[d][1,3]thiazin-2-imine
SMILESCOCCOCCC/N=C1/NC2CCCC2CS1
InChIInChI=1S/C13H24N2O2S/c1-16-8-9-17-7-3-6-14-13-15-12-5-2-4-11(12)10-18-13/h11-12H,2-10H2,1H3,(H,14,15)
InChIKeyVCFIVLVKVPDMDL-UHFFFAOYSA-N
MW272.41 g/mol
LogP1.90
Rot. Bonds7

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

N-[3-(2-methoxyethoxy)propyl]-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[d][1,3]thiazin-2-imine (PubChem CID 136747399) has the molecular formula C13H24N2O2S and a molecular weight of 272.41 g/mol. Its IUPAC name is N-[3-(2-methoxyethoxy)propyl]-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[d][1,3]thiazin-2-imine.

Molecular Properties

Compound NameN-[3-(2-methoxyethoxy)propyl]-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[d][1,3]thiazin-2-imine
PubChem CID136747399
Molecular FormulaC13H24N2O2S
Molecular Weight272.41 g/mol
Exact Mass272.16
IUPAC NameN-[3-(2-methoxyethoxy)propyl]-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[d][1,3]thiazin-2-imine
SMILESCOCCOCCC/N=C1/NC2CCCC2CS1
InChIInChI=1S/C13H24N2O2S/c1-16-8-9-17-7-3-6-14-13-15-12-5-2-4-11(12)10-18-13/h11-12H,2-10H2,1H3,(H,14,15)
InChIKeyVCFIVLVKVPDMDL-UHFFFAOYSA-N
XLogP1.90
TPSA42.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.41
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[2-(3-methylbutoxy)ethyl]-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[d][1,3]thiazin-2-imine
CID 136993499
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-[[1-(2-methoxyethyl)cyclopropyl]methyl]-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[d][1,3]thiazin-2-imine
CID 136747420
N-(4-methylpentyl)-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine
CID 136747120
4-benzyl-N-[3-(2-methoxyethoxy)propyl]-1,3-thiazolidin-2-imine
CID 136765013
N-[2-(2,2-difluoroethoxy)ethyl]-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine
CID 136993584
N-[[1-(2-methoxyethyl)cyclopropyl]methyl]-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine
CID 136747419
N-ethyl-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine
CID 136713680
N-(5,5,5-trifluoropentyl)-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine
CID 136747257
3-(4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[d][1,3]thiazin-2-ylideneamino)-N-cyclopropylpropanamide
CID 136993526
N-[(1-methylcyclopentyl)methyl]-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[d][1,3]thiazin-2-imine
CID 136993516
N-[(1-methylpyrrolidin-2-yl)methyl]-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[d][1,3]thiazin-2-imine
CID 136747468

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-methoxyethoxy)propyl]-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[d][1,3]thiazin-2-imine?
The IUPAC name of N-[3-(2-methoxyethoxy)propyl]-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[d][1,3]thiazin-2-imine (CID 136747399) is N-[3-(2-methoxyethoxy)propyl]-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[d][1,3]thiazin-2-imine.
What is the SMILES notation for N-[3-(2-methoxyethoxy)propyl]-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[d][1,3]thiazin-2-imine?
The canonical SMILES for N-[3-(2-methoxyethoxy)propyl]-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[d][1,3]thiazin-2-imine is COCCOCCC/N=C1/NC2CCCC2CS1.
What is the InChIKey of N-[3-(2-methoxyethoxy)propyl]-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[d][1,3]thiazin-2-imine?
The InChIKey is VCFIVLVKVPDMDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O2S/c1-16-8-9-17-7-3-6-14-13-15-12-5-2-4-11(12)10-18-13/h11-12H,2-10H2,1H3,(H,14,15).
What are the key properties of N-[3-(2-methoxyethoxy)propyl]-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[d][1,3]thiazin-2-imine?
N-[3-(2-methoxyethoxy)propyl]-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[d][1,3]thiazin-2-imine has a molecular weight of 272.41 g/mol, XLogP of 1.90, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-methoxyethoxy)propyl]-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[d][1,3]thiazin-2-imine is sourced from PubChem (CID 136747399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).