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

C15H26N4S — CID 136848400

IUPAC4-tert-butyl-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-1,3-thiazinan-2-imine
SMILESCCc1nn(C)cc1C/N=C1/NC(C(C)(C)C)CCS1
InChIInChI=1S/C15H26N4S/c1-6-12-11(10-19(5)18-12)9-16-14-17-13(7-8-20-14)15(2,3)4/h10,13H,6-9H2,1-5H3,(H,16,17)
InChIKeyPUNZXYJEZWFNQP-UHFFFAOYSA-N
MW294.47 g/mol
LogP2.98
Rot. Bonds3

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

4-tert-butyl-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-1,3-thiazinan-2-imine (PubChem CID 136848400) has the molecular formula C15H26N4S and a molecular weight of 294.47 g/mol. Its IUPAC name is 4-tert-butyl-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-1,3-thiazinan-2-imine.

Molecular Properties

Compound Name4-tert-butyl-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-1,3-thiazinan-2-imine
PubChem CID136848400
Molecular FormulaC15H26N4S
Molecular Weight294.47 g/mol
Exact Mass294.19
IUPAC Name4-tert-butyl-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-1,3-thiazinan-2-imine
SMILESCCc1nn(C)cc1C/N=C1/NC(C(C)(C)C)CCS1
InChIInChI=1S/C15H26N4S/c1-6-12-11(10-19(5)18-12)9-16-14-17-13(7-8-20-14)15(2,3)4/h10,13H,6-9H2,1-5H3,(H,16,17)
InChIKeyPUNZXYJEZWFNQP-UHFFFAOYSA-N
XLogP2.98
TPSA42.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.47
LogP ≤ 52.98
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-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-4,5-dimethyl-1,3-thiazinan-2-imine
CID 136948888
(4S)-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-4-propan-2-yl-1,3-thiazolidin-2-imine
CID 136949279
N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-4,4-dimethyl-1,3-thiazolidin-2-imine
CID 136923727
4-tert-butyl-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1,3-thiazinan-2-imine
CID 136848612
4-tert-butyl-N-[(2-methylphenyl)methyl]-1,3-thiazinan-2-imine
CID 136848101
N-[(1,3-dimethylpyrazol-4-yl)methyl]-4-methyl-1,3-thiazinan-2-imine
CID 136923730
4-tert-butyl-N-[(2-methylcyclopropyl)methyl]-1,3-thiazinan-2-imine
CID 136848441
4-tert-butyl-N-(2,2,3,3-tetrafluoropropyl)-1,3-thiazinan-2-imine
CID 136848611
4-tert-butyl-N-(4-methylpentyl)-1,3-thiazinan-2-imine
CID 136848255
1-(3-ethyl-1-methylpyrazol-4-yl)butan-2-amine
CID 112669719
4-tert-butyl-N-(5-methylhexyl)-1,3-thiazinan-2-imine
CID 136848377
N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-3-methylpentan-3-amine
CID 115885710

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-1,3-thiazinan-2-imine?
The IUPAC name of 4-tert-butyl-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-1,3-thiazinan-2-imine (CID 136848400) is 4-tert-butyl-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-1,3-thiazinan-2-imine.
What is the SMILES notation for 4-tert-butyl-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-1,3-thiazinan-2-imine?
The canonical SMILES for 4-tert-butyl-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-1,3-thiazinan-2-imine is CCc1nn(C)cc1C/N=C1/NC(C(C)(C)C)CCS1.
What is the InChIKey of 4-tert-butyl-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-1,3-thiazinan-2-imine?
The InChIKey is PUNZXYJEZWFNQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N4S/c1-6-12-11(10-19(5)18-12)9-16-14-17-13(7-8-20-14)15(2,3)4/h10,13H,6-9H2,1-5H3,(H,16,17).
What are the key properties of 4-tert-butyl-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-1,3-thiazinan-2-imine?
4-tert-butyl-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-1,3-thiazinan-2-imine has a molecular weight of 294.47 g/mol, XLogP of 2.98, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-1,3-thiazinan-2-imine is sourced from PubChem (CID 136848400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).