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

C16H19BrF2N2S — CID 142743065

IUPAC5-[6-(4-bromo-2,6-difluorophenyl)hexyl]-6H-1,3-thiazin-2-amine
SMILESNC1=NC=C(CCCCCCc2c(F)cc(Br)cc2F)CS1
InChIInChI=1S/C16H19BrF2N2S/c17-12-7-14(18)13(15(19)8-12)6-4-2-1-3-5-11-9-21-16(20)22-10-11/h7-9H,1-6,10H2,(H2,20,21)
InChIKeyQHKSIZVCIGELTR-UHFFFAOYSA-N
MW389.31 g/mol
LogP5.17
Rot. Bonds7

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

5-[6-(4-bromo-2,6-difluorophenyl)hexyl]-6H-1,3-thiazin-2-amine (PubChem CID 142743065) has the molecular formula C16H19BrF2N2S and a molecular weight of 389.31 g/mol. Its IUPAC name is 5-[6-(4-bromo-2,6-difluorophenyl)hexyl]-6H-1,3-thiazin-2-amine.

Molecular Properties

Compound Name5-[6-(4-bromo-2,6-difluorophenyl)hexyl]-6H-1,3-thiazin-2-amine
PubChem CID142743065
Molecular FormulaC16H19BrF2N2S
Molecular Weight389.31 g/mol
Exact Mass388.04
IUPAC Name5-[6-(4-bromo-2,6-difluorophenyl)hexyl]-6H-1,3-thiazin-2-amine
SMILESNC1=NC=C(CCCCCCc2c(F)cc(Br)cc2F)CS1
InChIInChI=1S/C16H19BrF2N2S/c17-12-7-14(18)13(15(19)8-12)6-4-2-1-3-5-11-9-21-16(20)22-10-11/h7-9H,1-6,10H2,(H2,20,21)
InChIKeyQHKSIZVCIGELTR-UHFFFAOYSA-N
XLogP5.17
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.31
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-thiazin-2-amine?
The IUPAC name of 5-[6-(4-bromo-2,6-difluorophenyl)hexyl]-6H-1,3-thiazin-2-amine (CID 142743065) is 5-[6-(4-bromo-2,6-difluorophenyl)hexyl]-6H-1,3-thiazin-2-amine.
What is the SMILES notation for 5-[6-(4-bromo-2,6-difluorophenyl)hexyl]-6H-1,3-thiazin-2-amine?
The canonical SMILES for 5-[6-(4-bromo-2,6-difluorophenyl)hexyl]-6H-1,3-thiazin-2-amine is NC1=NC=C(CCCCCCc2c(F)cc(Br)cc2F)CS1.
What is the InChIKey of 5-[6-(4-bromo-2,6-difluorophenyl)hexyl]-6H-1,3-thiazin-2-amine?
The InChIKey is QHKSIZVCIGELTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrF2N2S/c17-12-7-14(18)13(15(19)8-12)6-4-2-1-3-5-11-9-21-16(20)22-10-11/h7-9H,1-6,10H2,(H2,20,21).
What are the key properties of 5-[6-(4-bromo-2,6-difluorophenyl)hexyl]-6H-1,3-thiazin-2-amine?
5-[6-(4-bromo-2,6-difluorophenyl)hexyl]-6H-1,3-thiazin-2-amine has a molecular weight of 389.31 g/mol, XLogP of 5.17, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-(4-bromo-2,6-difluorophenyl)hexyl]-6H-1,3-thiazin-2-amine is sourced from PubChem (CID 142743065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).