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

C12H17N3S2 — CID 136993517

IUPACN-[2-(1,3-thiazol-4-yl)ethyl]-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[d][1,3]thiazin-2-imine
SMILESc1nc(CC/N=C2/NC3CCCC3CS2)cs1
InChIInChI=1S/C12H17N3S2/c1-2-9-6-17-12(15-11(9)3-1)13-5-4-10-7-16-8-14-10/h7-9,11H,1-6H2,(H,13,15)
InChIKeyKXIOCDONAGLKCW-UHFFFAOYSA-N
MW267.42 g/mol
LogP2.55
Rot. Bonds3

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

N-[2-(1,3-thiazol-4-yl)ethyl]-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[d][1,3]thiazin-2-imine (PubChem CID 136993517) has the molecular formula C12H17N3S2 and a molecular weight of 267.42 g/mol. Its IUPAC name is N-[2-(1,3-thiazol-4-yl)ethyl]-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[d][1,3]thiazin-2-imine.

Molecular Properties

Compound NameN-[2-(1,3-thiazol-4-yl)ethyl]-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[d][1,3]thiazin-2-imine
PubChem CID136993517
Molecular FormulaC12H17N3S2
Molecular Weight267.42 g/mol
Exact Mass267.09
IUPAC NameN-[2-(1,3-thiazol-4-yl)ethyl]-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[d][1,3]thiazin-2-imine
SMILESc1nc(CC/N=C2/NC3CCCC3CS2)cs1
InChIInChI=1S/C12H17N3S2/c1-2-9-6-17-12(15-11(9)3-1)13-5-4-10-7-16-8-14-10/h7-9,11H,1-6H2,(H,13,15)
InChIKeyKXIOCDONAGLKCW-UHFFFAOYSA-N
XLogP2.55
TPSA37.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.42
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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-[3-(2-methoxyethoxy)propyl]-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[d][1,3]thiazin-2-imine
CID 136747399
N-[(1-methylcyclopentyl)methyl]-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[d][1,3]thiazin-2-imine
CID 136993516
N-(thian-4-ylmethyl)-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine
CID 136993554
N-[2-(oxolan-3-yl)ethyl]-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine
CID 136747453
1-[(4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[d][1,3]thiazin-2-ylideneamino)methyl]-N,N-dimethylcyclopentan-1-amine
CID 136747265
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-[(1-methylsulfanylcyclobutyl)methyl]-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[d][1,3]thiazin-2-imine
CID 136993578
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-methylphenyl)methyl]-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine
CID 136746965
N-(oxolan-2-ylmethyl)-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine
CID 136746915

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-thiazol-4-yl)ethyl]-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[d][1,3]thiazin-2-imine?
The IUPAC name of N-[2-(1,3-thiazol-4-yl)ethyl]-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[d][1,3]thiazin-2-imine (CID 136993517) is N-[2-(1,3-thiazol-4-yl)ethyl]-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[d][1,3]thiazin-2-imine.
What is the SMILES notation for N-[2-(1,3-thiazol-4-yl)ethyl]-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[d][1,3]thiazin-2-imine?
The canonical SMILES for N-[2-(1,3-thiazol-4-yl)ethyl]-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[d][1,3]thiazin-2-imine is c1nc(CC/N=C2/NC3CCCC3CS2)cs1.
What is the InChIKey of N-[2-(1,3-thiazol-4-yl)ethyl]-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[d][1,3]thiazin-2-imine?
The InChIKey is KXIOCDONAGLKCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3S2/c1-2-9-6-17-12(15-11(9)3-1)13-5-4-10-7-16-8-14-10/h7-9,11H,1-6H2,(H,13,15).
What are the key properties of N-[2-(1,3-thiazol-4-yl)ethyl]-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[d][1,3]thiazin-2-imine?
N-[2-(1,3-thiazol-4-yl)ethyl]-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[d][1,3]thiazin-2-imine has a molecular weight of 267.42 g/mol, XLogP of 2.55, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3-thiazol-4-yl)ethyl]-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[d][1,3]thiazin-2-imine is sourced from PubChem (CID 136993517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).