6-[2-(3-bromophenoxy)ethylsulfanylmethyl]-1,3,5-triazine-2,4-diamine

C12H14BrN5OS — CID 17413966

IUPAC6-[2-(3-bromophenoxy)ethylsulfanylmethyl]-1,3,5-triazine-2,4-diamine
SMILESNc1nc(N)nc(CSCCOc2cccc(Br)c2)n1
InChIInChI=1S/C12H14BrN5OS/c13-8-2-1-3-9(6-8)19-4-5-20-7-10-16-11(14)18-12(15)17-10/h1-3,6H,4-5,7H2,(H4,14,15,16,17,18)
InChIKeyJFIDIWYKBSMTEM-UHFFFAOYSA-N
MW356.25 g/mol
LogP2.11
Rot. Bonds6

About 6-[2-(3-bromophenoxy)ethylsulfanylmethyl]-1,3,5-triazine-2,4-diamine

6-[2-(3-bromophenoxy)ethylsulfanylmethyl]-1,3,5-triazine-2,4-diamine (PubChem CID 17413966) has the molecular formula C12H14BrN5OS and a molecular weight of 356.25 g/mol. Its IUPAC name is 6-[2-(3-bromophenoxy)ethylsulfanylmethyl]-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name6-[2-(3-bromophenoxy)ethylsulfanylmethyl]-1,3,5-triazine-2,4-diamine
PubChem CID17413966
Molecular FormulaC12H14BrN5OS
Molecular Weight356.25 g/mol
Exact Mass355.01
IUPAC Name6-[2-(3-bromophenoxy)ethylsulfanylmethyl]-1,3,5-triazine-2,4-diamine
SMILESNc1nc(N)nc(CSCCOc2cccc(Br)c2)n1
InChIInChI=1S/C12H14BrN5OS/c13-8-2-1-3-9(6-8)19-4-5-20-7-10-16-11(14)18-12(15)17-10/h1-3,6H,4-5,7H2,(H4,14,15,16,17,18)
InChIKeyJFIDIWYKBSMTEM-UHFFFAOYSA-N
XLogP2.11
TPSA99.94 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.25
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-bromo-3-[2-(2-methoxyethylsulfanyl)ethoxy]benzene
CID 60732563
2-[2-(3-bromophenoxy)ethylsulfanylmethyl]furan
CID 60625288
2-[2-(3-bromophenoxy)ethylsulfanyl]pyrimidine
CID 2086774
3-[2-(3-bromophenoxy)ethylsulfanyl]propanoic acid
CID 43091569
2-[2-(3-bromophenoxy)ethylsulfanyl]naphthalene
CID 60623877
3-[3-(3-bromophenoxy)propylsulfanylmethyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 175500701
1-bromo-3-[2-(4-methoxyphenoxy)ethoxy]benzene
CID 55327692
(2R)-2-amino-N-[2-[2-(3-bromophenoxy)ethylsulfanyl]ethyl]propanamide
CID 119321908
(4S)-4-[2-(3-bromophenoxy)ethyl]-4,5-dihydro-1,3-oxazol-2-amine
CID 44602508
3-(3-bromophenoxy)propane-1-thiol
CID 79019350
2-[2-(3-bromophenoxy)ethylsulfanyl]-1,4,5,6-tetrahydropyrimidine
CID 8875364
[4-[2-(3-bromophenoxy)ethoxy]phenyl]methanamine
CID 43531130

Frequently Asked Questions

What is the IUPAC name of 6-[2-(3-bromophenoxy)ethylsulfanylmethyl]-1,3,5-triazine-2,4-diamine?
The IUPAC name of 6-[2-(3-bromophenoxy)ethylsulfanylmethyl]-1,3,5-triazine-2,4-diamine (CID 17413966) is 6-[2-(3-bromophenoxy)ethylsulfanylmethyl]-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 6-[2-(3-bromophenoxy)ethylsulfanylmethyl]-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 6-[2-(3-bromophenoxy)ethylsulfanylmethyl]-1,3,5-triazine-2,4-diamine is Nc1nc(N)nc(CSCCOc2cccc(Br)c2)n1.
What is the InChIKey of 6-[2-(3-bromophenoxy)ethylsulfanylmethyl]-1,3,5-triazine-2,4-diamine?
The InChIKey is JFIDIWYKBSMTEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN5OS/c13-8-2-1-3-9(6-8)19-4-5-20-7-10-16-11(14)18-12(15)17-10/h1-3,6H,4-5,7H2,(H4,14,15,16,17,18).
What are the key properties of 6-[2-(3-bromophenoxy)ethylsulfanylmethyl]-1,3,5-triazine-2,4-diamine?
6-[2-(3-bromophenoxy)ethylsulfanylmethyl]-1,3,5-triazine-2,4-diamine has a molecular weight of 356.25 g/mol, XLogP of 2.11, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(3-bromophenoxy)ethylsulfanylmethyl]-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 17413966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).