N-tert-butyl-5-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-3,6-dihydro-1,3,4-thiadiazin-2-imine

C₁₆H₂₄N₄S — CID 135400010

About N-tert-butyl-5-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-3,6-dihydro-1,3,4-thiadiazin-2-imine

N-tert-butyl-5-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-3,6-dihydro-1,3,4-thiadiazin-2-imine (PubChem CID 135400010) has the molecular formula C₁₆H₂₄N₄S and a molecular weight of 304.46 g/mol. Its IUPAC name is N-tert-butyl-5-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-3,6-dihydro-1,3,4-thiadiazin-2-imine.

Molecular Properties

• Compound Name: N-tert-butyl-5-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
• PubChem CID: 135400010
• Molecular Formula: C₁₆H₂₄N₄S
• Molecular Weight: 304.46 g/mol
• Exact Mass: 304.17
• IUPAC Name: N-tert-butyl-5-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
• SMILES: C=CCn1c(C)cc(C2=NN/C(=N/C(C)(C)C)SC2)c1C
• InChI: InChI=1S/C16H24N4S/c1-7-8-20-11(2)9-13(12(20)3)14-10-21-15(19-18-14)17-16(4,5)6/h7,9H,1,8,10H2,2-6H3,(H,17,19)
• InChIKey: HJPDRHFUOBDRSL-UHFFFAOYSA-N
• XLogP: 3.49
• TPSA: 41.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	304.46
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-5-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-3,6-dihydro-1,3,4-thiadiazin-2-imine?

The IUPAC name of N-tert-butyl-5-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-3,6-dihydro-1,3,4-thiadiazin-2-imine (CID 135400010) is N-tert-butyl-5-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-3,6-dihydro-1,3,4-thiadiazin-2-imine.

What is the SMILES notation for N-tert-butyl-5-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-3,6-dihydro-1,3,4-thiadiazin-2-imine?

The canonical SMILES for N-tert-butyl-5-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-3,6-dihydro-1,3,4-thiadiazin-2-imine is C=CCn1c(C)cc(C2=NN/C(=N/C(C)(C)C)SC2)c1C.

What is the InChIKey of N-tert-butyl-5-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-3,6-dihydro-1,3,4-thiadiazin-2-imine?

The InChIKey is HJPDRHFUOBDRSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4S/c1-7-8-20-11(2)9-13(12(20)3)14-10-21-15(19-18-14)17-16(4,5)6/h7,9H,1,8,10H2,2-6H3,(H,17,19).

What are the key properties of N-tert-butyl-5-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-3,6-dihydro-1,3,4-thiadiazin-2-imine?

N-tert-butyl-5-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-3,6-dihydro-1,3,4-thiadiazin-2-imine has a molecular weight of 304.46 g/mol, XLogP of 3.49, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-tert-butyl-5-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-3,6-dihydro-1,3,4-thiadiazin-2-imine is sourced from PubChem (CID 135400010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 135400010 — identifiers, structure, computed properties (public domain)

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