5-[6-(4-bromo-2,6-difluorophenyl)hexyl]-6H-1,3,4-thiadiazin-2-amine;hydrobromide

C15H19Br2F2N3S — CID 135222374

IUPAC5-[6-(4-bromo-2,6-difluorophenyl)hexyl]-6H-1,3,4-thiadiazin-2-amine;hydrobromide
SMILESBr.NC1=NN=C(CCCCCCc2c(F)cc(Br)cc2F)CS1
InChIInChI=1S/C15H18BrF2N3S.BrH/c16-10-7-13(17)12(14(18)8-10)6-4-2-1-3-5-11-9-22-15(19)21-20-11;/h7-8H,1-6,9H2,(H2,19,21);1H
InChIKeyCKXKVWXWONAXIQ-UHFFFAOYSA-N
MW471.21 g/mol
LogP5.22
Rot. Bonds7

About 5-[6-(4-bromo-2,6-difluorophenyl)hexyl]-6H-1,3,4-thiadiazin-2-amine;hydrobromide

5-[6-(4-bromo-2,6-difluorophenyl)hexyl]-6H-1,3,4-thiadiazin-2-amine;hydrobromide (PubChem CID 135222374) has the molecular formula C15H19Br2F2N3S and a molecular weight of 471.21 g/mol. Its IUPAC name is 5-[6-(4-bromo-2,6-difluorophenyl)hexyl]-6H-1,3,4-thiadiazin-2-amine;hydrobromide.

Molecular Properties

Compound Name5-[6-(4-bromo-2,6-difluorophenyl)hexyl]-6H-1,3,4-thiadiazin-2-amine;hydrobromide
PubChem CID135222374
Molecular FormulaC15H19Br2F2N3S
Molecular Weight471.21 g/mol
Exact Mass468.96
IUPAC Name5-[6-(4-bromo-2,6-difluorophenyl)hexyl]-6H-1,3,4-thiadiazin-2-amine;hydrobromide
SMILESBr.NC1=NN=C(CCCCCCc2c(F)cc(Br)cc2F)CS1
InChIInChI=1S/C15H18BrF2N3S.BrH/c16-10-7-13(17)12(14(18)8-10)6-4-2-1-3-5-11-9-22-15(19)21-20-11;/h7-8H,1-6,9H2,(H2,19,21);1H
InChIKeyCKXKVWXWONAXIQ-UHFFFAOYSA-N
XLogP5.22
TPSA50.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.21
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[6-(4-bromo-2,6-difluorophenyl)hexyl]-6H-1,3,4-thiadiazin-2-amine;hydrobromide?
The IUPAC name of 5-[6-(4-bromo-2,6-difluorophenyl)hexyl]-6H-1,3,4-thiadiazin-2-amine;hydrobromide (CID 135222374) is 5-[6-(4-bromo-2,6-difluorophenyl)hexyl]-6H-1,3,4-thiadiazin-2-amine;hydrobromide.
What is the SMILES notation for 5-[6-(4-bromo-2,6-difluorophenyl)hexyl]-6H-1,3,4-thiadiazin-2-amine;hydrobromide?
The canonical SMILES for 5-[6-(4-bromo-2,6-difluorophenyl)hexyl]-6H-1,3,4-thiadiazin-2-amine;hydrobromide is Br.NC1=NN=C(CCCCCCc2c(F)cc(Br)cc2F)CS1.
What is the InChIKey of 5-[6-(4-bromo-2,6-difluorophenyl)hexyl]-6H-1,3,4-thiadiazin-2-amine;hydrobromide?
The InChIKey is CKXKVWXWONAXIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrF2N3S.BrH/c16-10-7-13(17)12(14(18)8-10)6-4-2-1-3-5-11-9-22-15(19)21-20-11;/h7-8H,1-6,9H2,(H2,19,21);1H.
What are the key properties of 5-[6-(4-bromo-2,6-difluorophenyl)hexyl]-6H-1,3,4-thiadiazin-2-amine;hydrobromide?
5-[6-(4-bromo-2,6-difluorophenyl)hexyl]-6H-1,3,4-thiadiazin-2-amine;hydrobromide has a molecular weight of 471.21 g/mol, XLogP of 5.22, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-(4-bromo-2,6-difluorophenyl)hexyl]-6H-1,3,4-thiadiazin-2-amine;hydrobromide is sourced from PubChem (CID 135222374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).