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

C13H20N4S — CID 136747373

IUPACN-[2-(2-methylpyrazol-3-yl)ethyl]-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[d][1,3]thiazin-2-imine
SMILESCn1nccc1CC/N=C1/NC2CCCC2CS1
InChIInChI=1S/C13H20N4S/c1-17-11(6-8-15-17)5-7-14-13-16-12-4-2-3-10(12)9-18-13/h6,8,10,12H,2-5,7,9H2,1H3,(H,14,16)
InChIKeyCPUSGQCLKYCILL-UHFFFAOYSA-N
MW264.40 g/mol
LogP1.82
Rot. Bonds3

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

N-[2-(2-methylpyrazol-3-yl)ethyl]-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[d][1,3]thiazin-2-imine (PubChem CID 136747373) has the molecular formula C13H20N4S and a molecular weight of 264.40 g/mol. Its IUPAC name is N-[2-(2-methylpyrazol-3-yl)ethyl]-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[d][1,3]thiazin-2-imine.

Molecular Properties

Compound NameN-[2-(2-methylpyrazol-3-yl)ethyl]-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[d][1,3]thiazin-2-imine
PubChem CID136747373
Molecular FormulaC13H20N4S
Molecular Weight264.40 g/mol
Exact Mass264.14
IUPAC NameN-[2-(2-methylpyrazol-3-yl)ethyl]-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[d][1,3]thiazin-2-imine
SMILESCn1nccc1CC/N=C1/NC2CCCC2CS1
InChIInChI=1S/C13H20N4S/c1-17-11(6-8-15-17)5-7-14-13-16-12-4-2-3-10(12)9-18-13/h6,8,10,12H,2-5,7,9H2,1H3,(H,14,16)
InChIKeyCPUSGQCLKYCILL-UHFFFAOYSA-N
XLogP1.82
TPSA42.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.40
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2-methylpyrazol-3-yl)ethyl]-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[d][1,3]thiazin-2-imine?
The IUPAC name of N-[2-(2-methylpyrazol-3-yl)ethyl]-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[d][1,3]thiazin-2-imine (CID 136747373) is N-[2-(2-methylpyrazol-3-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-(2-methylpyrazol-3-yl)ethyl]-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[d][1,3]thiazin-2-imine?
The canonical SMILES for N-[2-(2-methylpyrazol-3-yl)ethyl]-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[d][1,3]thiazin-2-imine is Cn1nccc1CC/N=C1/NC2CCCC2CS1.
What is the InChIKey of N-[2-(2-methylpyrazol-3-yl)ethyl]-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[d][1,3]thiazin-2-imine?
The InChIKey is CPUSGQCLKYCILL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4S/c1-17-11(6-8-15-17)5-7-14-13-16-12-4-2-3-10(12)9-18-13/h6,8,10,12H,2-5,7,9H2,1H3,(H,14,16).
What are the key properties of N-[2-(2-methylpyrazol-3-yl)ethyl]-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[d][1,3]thiazin-2-imine?
N-[2-(2-methylpyrazol-3-yl)ethyl]-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[d][1,3]thiazin-2-imine has a molecular weight of 264.40 g/mol, XLogP of 1.82, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-methylpyrazol-3-yl)ethyl]-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[d][1,3]thiazin-2-imine is sourced from PubChem (CID 136747373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).