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

C9H8Cl2FN3S — CID 81105913

IUPAC3,5-dichloro-N-(3-fluoropropyl)-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-amine
SMILESFCCCNc1c(Cl)cc(Cl)c2c1N=S=N2
InChIInChI=1S/C9H8Cl2FN3S/c10-5-4-6(11)8-9(15-16-14-8)7(5)13-3-1-2-12/h4,13H,1-3H2
InChIKeyYFAUXWRMOBIMOO-UHFFFAOYSA-N
MW280.15 g/mol
LogP4.49
Rot. Bonds4

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

3,5-dichloro-N-(3-fluoropropyl)-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-amine (PubChem CID 81105913) has the molecular formula C9H8Cl2FN3S and a molecular weight of 280.15 g/mol. Its IUPAC name is 3,5-dichloro-N-(3-fluoropropyl)-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-(3-fluoropropyl)-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-amine
PubChem CID81105913
Molecular FormulaC9H8Cl2FN3S
Molecular Weight280.15 g/mol
Exact Mass278.98
IUPAC Name3,5-dichloro-N-(3-fluoropropyl)-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-amine
SMILESFCCCNc1c(Cl)cc(Cl)c2c1N=S=N2
InChIInChI=1S/C9H8Cl2FN3S/c10-5-4-6(11)8-9(15-16-14-8)7(5)13-3-1-2-12/h4,13H,1-3H2
InChIKeyYFAUXWRMOBIMOO-UHFFFAOYSA-N
XLogP4.49
TPSA36.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.15
LogP ≤ 54.49
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 3,5-dichloro-N-(3-fluoropropyl)-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-(3-fluoropropyl)-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-amine (CID 81105913) is 3,5-dichloro-N-(3-fluoropropyl)-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-(3-fluoropropyl)-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-(3-fluoropropyl)-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-amine is FCCCNc1c(Cl)cc(Cl)c2c1N=S=N2.
What is the InChIKey of 3,5-dichloro-N-(3-fluoropropyl)-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-amine?
The InChIKey is YFAUXWRMOBIMOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8Cl2FN3S/c10-5-4-6(11)8-9(15-16-14-8)7(5)13-3-1-2-12/h4,13H,1-3H2.
What are the key properties of 3,5-dichloro-N-(3-fluoropropyl)-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-amine?
3,5-dichloro-N-(3-fluoropropyl)-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-amine has a molecular weight of 280.15 g/mol, XLogP of 4.49, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-N-(3-fluoropropyl)-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-amine is sourced from PubChem (CID 81105913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).