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

C13H23N5S — CID 136848612

IUPAC4-tert-butyl-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1,3-thiazinan-2-imine
SMILESCCn1cnnc1C/N=C1/NC(C(C)(C)C)CCS1
InChIInChI=1S/C13H23N5S/c1-5-18-9-15-17-11(18)8-14-12-16-10(6-7-19-12)13(2,3)4/h9-10H,5-8H2,1-4H3,(H,14,16)
InChIKeyMXWVBLDROXGUKM-UHFFFAOYSA-N
MW281.43 g/mol
LogP2.30
Rot. Bonds3

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

4-tert-butyl-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1,3-thiazinan-2-imine (PubChem CID 136848612) has the molecular formula C13H23N5S and a molecular weight of 281.43 g/mol. Its IUPAC name is 4-tert-butyl-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1,3-thiazinan-2-imine.

Molecular Properties

Compound Name4-tert-butyl-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1,3-thiazinan-2-imine
PubChem CID136848612
Molecular FormulaC13H23N5S
Molecular Weight281.43 g/mol
Exact Mass281.17
IUPAC Name4-tert-butyl-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1,3-thiazinan-2-imine
SMILESCCn1cnnc1C/N=C1/NC(C(C)(C)C)CCS1
InChIInChI=1S/C13H23N5S/c1-5-18-9-15-17-11(18)8-14-12-16-10(6-7-19-12)13(2,3)4/h9-10H,5-8H2,1-4H3,(H,14,16)
InChIKeyMXWVBLDROXGUKM-UHFFFAOYSA-N
XLogP2.30
TPSA55.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.43
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-tert-butyl-N-[(5-chlorothiophen-2-yl)methyl]-1,3-thiazinan-2-imine
CID 136993375
2-[(4-ethyl-1,2,4-triazol-3-yl)methylimino]imidazolidine-4,5-dione
CID 136730496
4-tert-butyl-N-[(1-ethylpyrrolidin-2-yl)methyl]-1,3-thiazinan-2-imine
CID 136848047
4-tert-butyl-N-(2,2,3,3-tetrafluoropropyl)-1,3-thiazinan-2-imine
CID 136848611
4-tert-butyl-N-[(2-methylcyclopropyl)methyl]-1,3-thiazinan-2-imine
CID 136848441
4-tert-butyl-N-[2-(4-methylpyrazol-1-yl)ethyl]-1,3-thiazinan-2-imine
CID 136848574
4-tert-butyl-N-(3-morpholin-4-ylpropyl)-1,3-thiazinan-2-imine
CID 136848061
4-tert-butyl-N-[(1-ethylcyclobutyl)methyl]-1,3-thiazinan-2-imine
CID 136993429
4-[(4-ethyl-1,2,4-triazol-3-yl)methoxy]piperidine
CID 63875830
4-tert-butyl-N-(5-methylhexyl)-1,3-thiazinan-2-imine
CID 136848377
3-(cycloheptylmethyl)-4-ethyl-1,2,4-triazole
CID 114459441
N'-[(4-ethyl-1,2,4-triazol-3-yl)methyl]propanimidamide
CID 106304244

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1,3-thiazinan-2-imine?
The IUPAC name of 4-tert-butyl-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1,3-thiazinan-2-imine (CID 136848612) is 4-tert-butyl-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1,3-thiazinan-2-imine.
What is the SMILES notation for 4-tert-butyl-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1,3-thiazinan-2-imine?
The canonical SMILES for 4-tert-butyl-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1,3-thiazinan-2-imine is CCn1cnnc1C/N=C1/NC(C(C)(C)C)CCS1.
What is the InChIKey of 4-tert-butyl-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1,3-thiazinan-2-imine?
The InChIKey is MXWVBLDROXGUKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N5S/c1-5-18-9-15-17-11(18)8-14-12-16-10(6-7-19-12)13(2,3)4/h9-10H,5-8H2,1-4H3,(H,14,16).
What are the key properties of 4-tert-butyl-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1,3-thiazinan-2-imine?
4-tert-butyl-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1,3-thiazinan-2-imine has a molecular weight of 281.43 g/mol, XLogP of 2.30, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1,3-thiazinan-2-imine is sourced from PubChem (CID 136848612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).