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

C8H6Cl2FN3S — CID 80695029

IUPAC3,5-dichloro-N-(2-fluoroethyl)-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-amine
SMILESFCCNc1c(Cl)cc(Cl)c2c1N=S=N2
InChIInChI=1S/C8H6Cl2FN3S/c9-4-3-5(10)7-8(14-15-13-7)6(4)12-2-1-11/h3,12H,1-2H2
InChIKeyWSBJCSUDVJDSDF-UHFFFAOYSA-N
MW266.13 g/mol
LogP4.10
Rot. Bonds3

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

3,5-dichloro-N-(2-fluoroethyl)-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-amine (PubChem CID 80695029) has the molecular formula C8H6Cl2FN3S and a molecular weight of 266.13 g/mol. Its IUPAC name is 3,5-dichloro-N-(2-fluoroethyl)-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-fluoroethyl)-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-amine
PubChem CID80695029
Molecular FormulaC8H6Cl2FN3S
Molecular Weight266.13 g/mol
Exact Mass264.96
IUPAC Name3,5-dichloro-N-(2-fluoroethyl)-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-amine
SMILESFCCNc1c(Cl)cc(Cl)c2c1N=S=N2
InChIInChI=1S/C8H6Cl2FN3S/c9-4-3-5(10)7-8(14-15-13-7)6(4)12-2-1-11/h3,12H,1-2H2
InChIKeyWSBJCSUDVJDSDF-UHFFFAOYSA-N
XLogP4.10
TPSA36.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.13
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-N-(2-fluoroethyl)-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-fluoroethyl)-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-amine (CID 80695029) is 3,5-dichloro-N-(2-fluoroethyl)-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-fluoroethyl)-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-fluoroethyl)-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-amine is FCCNc1c(Cl)cc(Cl)c2c1N=S=N2.
What is the InChIKey of 3,5-dichloro-N-(2-fluoroethyl)-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-amine?
The InChIKey is WSBJCSUDVJDSDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6Cl2FN3S/c9-4-3-5(10)7-8(14-15-13-7)6(4)12-2-1-11/h3,12H,1-2H2.
What are the key properties of 3,5-dichloro-N-(2-fluoroethyl)-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-amine?
3,5-dichloro-N-(2-fluoroethyl)-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-amine has a molecular weight of 266.13 g/mol, XLogP of 4.10, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-N-(2-fluoroethyl)-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-amine is sourced from PubChem (CID 80695029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).