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

C15H22N2S2 — CID 136747228

IUPACN-[(3-ethylthiophen-2-yl)methyl]-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine
SMILESCCc1ccsc1C/N=C1/NC2CCCCC2CS1
InChIInChI=1S/C15H22N2S2/c1-2-11-7-8-18-14(11)9-16-15-17-13-6-4-3-5-12(13)10-19-15/h7-8,12-13H,2-6,9-10H2,1H3,(H,16,17)
InChIKeyOLQBIXBODZBSSS-UHFFFAOYSA-N
MW294.49 g/mol
LogP4.06
Rot. Bonds3

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

N-[(3-ethylthiophen-2-yl)methyl]-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine (PubChem CID 136747228) has the molecular formula C15H22N2S2 and a molecular weight of 294.49 g/mol. Its IUPAC name is N-[(3-ethylthiophen-2-yl)methyl]-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine.

Molecular Properties

Compound NameN-[(3-ethylthiophen-2-yl)methyl]-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine
PubChem CID136747228
Molecular FormulaC15H22N2S2
Molecular Weight294.49 g/mol
Exact Mass294.12
IUPAC NameN-[(3-ethylthiophen-2-yl)methyl]-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine
SMILESCCc1ccsc1C/N=C1/NC2CCCCC2CS1
InChIInChI=1S/C15H22N2S2/c1-2-11-7-8-18-14(11)9-16-15-17-13-6-4-3-5-12(13)10-19-15/h7-8,12-13H,2-6,9-10H2,1H3,(H,16,17)
InChIKeyOLQBIXBODZBSSS-UHFFFAOYSA-N
XLogP4.06
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.49
LogP ≤ 54.06
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

N-[(4-ethylphenyl)methyl]-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine
CID 136747379
N-[(4-methylphenyl)methyl]-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine
CID 136746913
N-ethyl-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine
CID 136713680
N-[(2-methylphenyl)methyl]-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[d][1,3]thiazin-2-imine
CID 136746966
N-[(3,4-difluorophenyl)methyl]-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine
CID 136746998
N-[(4-bromothiophen-2-yl)methyl]-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine
CID 136747178
N-(pyridin-3-ylmethyl)-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine
CID 136746919
N-[(4-methyl-3-pyridinyl)methyl]-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[d][1,3]thiazin-2-imine
CID 136747365
N-(2,2-dimethylbutyl)-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine
CID 136747376
N-(4-methylpentyl)-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine
CID 136747120
N-(2-phenylethyl)-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine
CID 136746896
N-[(3-chloro-4-fluorophenyl)methyl]-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine
CID 136747087

Frequently Asked Questions

What is the IUPAC name of N-[(3-ethylthiophen-2-yl)methyl]-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine?
The IUPAC name of N-[(3-ethylthiophen-2-yl)methyl]-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine (CID 136747228) is N-[(3-ethylthiophen-2-yl)methyl]-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine.
What is the SMILES notation for N-[(3-ethylthiophen-2-yl)methyl]-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine?
The canonical SMILES for N-[(3-ethylthiophen-2-yl)methyl]-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine is CCc1ccsc1C/N=C1/NC2CCCCC2CS1.
What is the InChIKey of N-[(3-ethylthiophen-2-yl)methyl]-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine?
The InChIKey is OLQBIXBODZBSSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2S2/c1-2-11-7-8-18-14(11)9-16-15-17-13-6-4-3-5-12(13)10-19-15/h7-8,12-13H,2-6,9-10H2,1H3,(H,16,17).
What are the key properties of N-[(3-ethylthiophen-2-yl)methyl]-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine?
N-[(3-ethylthiophen-2-yl)methyl]-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine has a molecular weight of 294.49 g/mol, XLogP of 4.06, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-ethylthiophen-2-yl)methyl]-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine is sourced from PubChem (CID 136747228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).