3,5-dichloro-N-[2-(trifluoromethylsulfanyl)ethyl]-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-amine

C9H6Cl2F3N3S2 — CID 116615616

IUPAC3,5-dichloro-N-[2-(trifluoromethylsulfanyl)ethyl]-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-amine
SMILESFC(F)(F)SCCNc1c(Cl)cc(Cl)c2c1N=S=N2
InChIInChI=1S/C9H6Cl2F3N3S2/c10-4-3-5(11)7-8(17-19-16-7)6(4)15-1-2-18-9(12,13)14/h3,15H,1-2H2
InChIKeyIHWGFJJXNRQXEX-UHFFFAOYSA-N
MW348.20 g/mol
LogP5.38
Rot. Bonds4

About 3,5-dichloro-N-[2-(trifluoromethylsulfanyl)ethyl]-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-amine

3,5-dichloro-N-[2-(trifluoromethylsulfanyl)ethyl]-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-amine (PubChem CID 116615616) has the molecular formula C9H6Cl2F3N3S2 and a molecular weight of 348.20 g/mol. Its IUPAC name is 3,5-dichloro-N-[2-(trifluoromethylsulfanyl)ethyl]-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-amine.

Molecular Properties

Compound Name3,5-dichloro-N-[2-(trifluoromethylsulfanyl)ethyl]-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-amine
PubChem CID116615616
Molecular FormulaC9H6Cl2F3N3S2
Molecular Weight348.20 g/mol
Exact Mass346.93
IUPAC Name3,5-dichloro-N-[2-(trifluoromethylsulfanyl)ethyl]-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-amine
SMILESFC(F)(F)SCCNc1c(Cl)cc(Cl)c2c1N=S=N2
InChIInChI=1S/C9H6Cl2F3N3S2/c10-4-3-5(11)7-8(17-19-16-7)6(4)15-1-2-18-9(12,13)14/h3,15H,1-2H2
InChIKeyIHWGFJJXNRQXEX-UHFFFAOYSA-N
XLogP5.38
TPSA36.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.20
LogP ≤ 55.38
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 3,5-dichloro-N-[2-(trifluoromethylsulfanyl)ethyl]-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-amine?
The IUPAC name of 3,5-dichloro-N-[2-(trifluoromethylsulfanyl)ethyl]-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-amine (CID 116615616) is 3,5-dichloro-N-[2-(trifluoromethylsulfanyl)ethyl]-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-amine.
What is the SMILES notation for 3,5-dichloro-N-[2-(trifluoromethylsulfanyl)ethyl]-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-amine?
The canonical SMILES for 3,5-dichloro-N-[2-(trifluoromethylsulfanyl)ethyl]-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-amine is FC(F)(F)SCCNc1c(Cl)cc(Cl)c2c1N=S=N2.
What is the InChIKey of 3,5-dichloro-N-[2-(trifluoromethylsulfanyl)ethyl]-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-amine?
The InChIKey is IHWGFJJXNRQXEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6Cl2F3N3S2/c10-4-3-5(11)7-8(17-19-16-7)6(4)15-1-2-18-9(12,13)14/h3,15H,1-2H2.
What are the key properties of 3,5-dichloro-N-[2-(trifluoromethylsulfanyl)ethyl]-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-amine?
3,5-dichloro-N-[2-(trifluoromethylsulfanyl)ethyl]-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-amine has a molecular weight of 348.20 g/mol, XLogP of 5.38, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-N-[2-(trifluoromethylsulfanyl)ethyl]-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-amine is sourced from PubChem (CID 116615616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).