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

C14H24N2S2 — CID 136993554

IUPACN-(thian-4-ylmethyl)-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine
SMILESC1CCC2N/C(=N/CC3CCSCC3)SCC2C1
InChIInChI=1S/C14H24N2S2/c1-2-4-13-12(3-1)10-18-14(16-13)15-9-11-5-7-17-8-6-11/h11-13H,1-10H2,(H,15,16)
InChIKeyBQNWCMXHJZDPKC-UHFFFAOYSA-N
MW284.49 g/mol
LogP3.38
Rot. Bonds2

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

N-(thian-4-ylmethyl)-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine (PubChem CID 136993554) has the molecular formula C14H24N2S2 and a molecular weight of 284.49 g/mol. Its IUPAC name is N-(thian-4-ylmethyl)-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine.

Molecular Properties

Compound NameN-(thian-4-ylmethyl)-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine
PubChem CID136993554
Molecular FormulaC14H24N2S2
Molecular Weight284.49 g/mol
Exact Mass284.14
IUPAC NameN-(thian-4-ylmethyl)-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine
SMILESC1CCC2N/C(=N/CC3CCSCC3)SCC2C1
InChIInChI=1S/C14H24N2S2/c1-2-4-13-12(3-1)10-18-14(16-13)15-9-11-5-7-17-8-6-11/h11-13H,1-10H2,(H,15,16)
InChIKeyBQNWCMXHJZDPKC-UHFFFAOYSA-N
XLogP3.38
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.49
LogP ≤ 53.38
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-[(3-methylcyclopentyl)methyl]-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine
CID 136747385
N-ethyl-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine
CID 136713680
N-[(1,1-dioxothiolan-3-yl)methyl]-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[d][1,3]thiazin-2-imine
CID 136747063
N-(oxolan-2-ylmethyl)-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine
CID 136746915
N-[(4-methylphenyl)methyl]-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine
CID 136746913
N-[(4-ethylphenyl)methyl]-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine
CID 136747379
N-(2,2-dimethylbutyl)-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine
CID 136747376
N-[(1-methylpyrrolidin-2-yl)methyl]-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[d][1,3]thiazin-2-imine
CID 136747468
N-[2-(oxolan-3-yl)ethyl]-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine
CID 136747453
N-(2-phenylethyl)-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine
CID 136746896
N-(4-methylpentyl)-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine
CID 136747120
N-[(1-ethylcyclobutyl)methyl]-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine
CID 136747414

Frequently Asked Questions

What is the IUPAC name of N-(thian-4-ylmethyl)-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine?
The IUPAC name of N-(thian-4-ylmethyl)-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine (CID 136993554) is N-(thian-4-ylmethyl)-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine.
What is the SMILES notation for N-(thian-4-ylmethyl)-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine?
The canonical SMILES for N-(thian-4-ylmethyl)-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine is C1CCC2N/C(=N/CC3CCSCC3)SCC2C1.
What is the InChIKey of N-(thian-4-ylmethyl)-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine?
The InChIKey is BQNWCMXHJZDPKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2S2/c1-2-4-13-12(3-1)10-18-14(16-13)15-9-11-5-7-17-8-6-11/h11-13H,1-10H2,(H,15,16).
What are the key properties of N-(thian-4-ylmethyl)-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine?
N-(thian-4-ylmethyl)-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine has a molecular weight of 284.49 g/mol, XLogP of 3.38, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(thian-4-ylmethyl)-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine is sourced from PubChem (CID 136993554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).