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

C14H19N3S — CID 136747365

IUPACN-[(4-methyl-3-pyridinyl)methyl]-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[d][1,3]thiazin-2-imine
SMILESCc1ccncc1C/N=C1/NC2CCCC2CS1
InChIInChI=1S/C14H19N3S/c1-10-5-6-15-7-12(10)8-16-14-17-13-4-2-3-11(13)9-18-14/h5-7,11,13H,2-4,8-9H2,1H3,(H,16,17)
InChIKeyPLUNDHSDUIRYOQ-UHFFFAOYSA-N
MW261.39 g/mol
LogP2.75
Rot. Bonds2

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

N-[(4-methyl-3-pyridinyl)methyl]-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[d][1,3]thiazin-2-imine (PubChem CID 136747365) has the molecular formula C14H19N3S and a molecular weight of 261.39 g/mol. Its IUPAC name is N-[(4-methyl-3-pyridinyl)methyl]-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[d][1,3]thiazin-2-imine.

Molecular Properties

Compound NameN-[(4-methyl-3-pyridinyl)methyl]-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[d][1,3]thiazin-2-imine
PubChem CID136747365
Molecular FormulaC14H19N3S
Molecular Weight261.39 g/mol
Exact Mass261.13
IUPAC NameN-[(4-methyl-3-pyridinyl)methyl]-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[d][1,3]thiazin-2-imine
SMILESCc1ccncc1C/N=C1/NC2CCCC2CS1
InChIInChI=1S/C14H19N3S/c1-10-5-6-15-7-12(10)8-16-14-17-13-4-2-3-11(13)9-18-14/h5-7,11,13H,2-4,8-9H2,1H3,(H,16,17)
InChIKeyPLUNDHSDUIRYOQ-UHFFFAOYSA-N
XLogP2.75
TPSA37.28 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.39
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[(4-methyl-3-pyridinyl)methyl]-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[d][1,3]thiazin-2-imine?
The IUPAC name of N-[(4-methyl-3-pyridinyl)methyl]-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[d][1,3]thiazin-2-imine (CID 136747365) is N-[(4-methyl-3-pyridinyl)methyl]-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[d][1,3]thiazin-2-imine.
What is the SMILES notation for N-[(4-methyl-3-pyridinyl)methyl]-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[d][1,3]thiazin-2-imine?
The canonical SMILES for N-[(4-methyl-3-pyridinyl)methyl]-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[d][1,3]thiazin-2-imine is Cc1ccncc1C/N=C1/NC2CCCC2CS1.
What is the InChIKey of N-[(4-methyl-3-pyridinyl)methyl]-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[d][1,3]thiazin-2-imine?
The InChIKey is PLUNDHSDUIRYOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3S/c1-10-5-6-15-7-12(10)8-16-14-17-13-4-2-3-11(13)9-18-14/h5-7,11,13H,2-4,8-9H2,1H3,(H,16,17).
What are the key properties of N-[(4-methyl-3-pyridinyl)methyl]-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[d][1,3]thiazin-2-imine?
N-[(4-methyl-3-pyridinyl)methyl]-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[d][1,3]thiazin-2-imine has a molecular weight of 261.39 g/mol, XLogP of 2.75, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methyl-3-pyridinyl)methyl]-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[d][1,3]thiazin-2-imine is sourced from PubChem (CID 136747365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).