4-ethyl-4-methyl-N-[(1-methylpyrazol-4-yl)methyl]-1,3-thiazinan-2-imine

C12H20N4S — CID 136757180

IUPAC4-ethyl-4-methyl-N-[(1-methylpyrazol-4-yl)methyl]-1,3-thiazinan-2-imine
SMILESCCC1(C)CCS/C(=N\Cc2cnn(C)c2)N1
InChIInChI=1S/C12H20N4S/c1-4-12(2)5-6-17-11(15-12)13-7-10-8-14-16(3)9-10/h8-9H,4-7H2,1-3H3,(H,13,15)
InChIKeyZKRGROHPSCSQKB-UHFFFAOYSA-N
MW252.39 g/mol
LogP2.17
Rot. Bonds3

About 4-ethyl-4-methyl-N-[(1-methylpyrazol-4-yl)methyl]-1,3-thiazinan-2-imine

4-ethyl-4-methyl-N-[(1-methylpyrazol-4-yl)methyl]-1,3-thiazinan-2-imine (PubChem CID 136757180) has the molecular formula C12H20N4S and a molecular weight of 252.39 g/mol. Its IUPAC name is 4-ethyl-4-methyl-N-[(1-methylpyrazol-4-yl)methyl]-1,3-thiazinan-2-imine.

Molecular Properties

Compound Name4-ethyl-4-methyl-N-[(1-methylpyrazol-4-yl)methyl]-1,3-thiazinan-2-imine
PubChem CID136757180
Molecular FormulaC12H20N4S
Molecular Weight252.39 g/mol
Exact Mass252.14
IUPAC Name4-ethyl-4-methyl-N-[(1-methylpyrazol-4-yl)methyl]-1,3-thiazinan-2-imine
SMILESCCC1(C)CCS/C(=N\Cc2cnn(C)c2)N1
InChIInChI=1S/C12H20N4S/c1-4-12(2)5-6-17-11(15-12)13-7-10-8-14-16(3)9-10/h8-9H,4-7H2,1-3H3,(H,13,15)
InChIKeyZKRGROHPSCSQKB-UHFFFAOYSA-N
XLogP2.17
TPSA42.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.39
LogP ≤ 52.17
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 4-ethyl-4-methyl-N-[(1-methylpyrazol-4-yl)methyl]-1,3-thiazinan-2-imine?
The IUPAC name of 4-ethyl-4-methyl-N-[(1-methylpyrazol-4-yl)methyl]-1,3-thiazinan-2-imine (CID 136757180) is 4-ethyl-4-methyl-N-[(1-methylpyrazol-4-yl)methyl]-1,3-thiazinan-2-imine.
What is the SMILES notation for 4-ethyl-4-methyl-N-[(1-methylpyrazol-4-yl)methyl]-1,3-thiazinan-2-imine?
The canonical SMILES for 4-ethyl-4-methyl-N-[(1-methylpyrazol-4-yl)methyl]-1,3-thiazinan-2-imine is CCC1(C)CCS/C(=N\Cc2cnn(C)c2)N1.
What is the InChIKey of 4-ethyl-4-methyl-N-[(1-methylpyrazol-4-yl)methyl]-1,3-thiazinan-2-imine?
The InChIKey is ZKRGROHPSCSQKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4S/c1-4-12(2)5-6-17-11(15-12)13-7-10-8-14-16(3)9-10/h8-9H,4-7H2,1-3H3,(H,13,15).
What are the key properties of 4-ethyl-4-methyl-N-[(1-methylpyrazol-4-yl)methyl]-1,3-thiazinan-2-imine?
4-ethyl-4-methyl-N-[(1-methylpyrazol-4-yl)methyl]-1,3-thiazinan-2-imine has a molecular weight of 252.39 g/mol, XLogP of 2.17, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-4-methyl-N-[(1-methylpyrazol-4-yl)methyl]-1,3-thiazinan-2-imine is sourced from PubChem (CID 136757180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).