9-[(4-bromo-2-fluorophenyl)methylsulfanyl]-12-ethyl-4-methyl-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaene

C18H15BrFN3S2 — CID 22552424

IUPAC9-[(4-bromo-2-fluorophenyl)methylsulfanyl]-12-ethyl-4-methyl-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaene
SMILESCCc1nnc(SCc2ccc(Br)cc2F)c2cc3sc(C)cc3n12
InChIInChI=1S/C18H15BrFN3S2/c1-3-17-21-22-18(24-9-11-4-5-12(19)7-13(11)20)15-8-16-14(23(15)17)6-10(2)25-16/h4-8H,3,9H2,1-2H3
InChIKeyKXVRGTMWPZREGM-UHFFFAOYSA-N
MW436.38 g/mol
LogP6.01
Rot. Bonds4

About 9-[(4-bromo-2-fluorophenyl)methylsulfanyl]-12-ethyl-4-methyl-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaene

9-[(4-bromo-2-fluorophenyl)methylsulfanyl]-12-ethyl-4-methyl-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaene (PubChem CID 22552424) has the molecular formula C18H15BrFN3S2 and a molecular weight of 436.38 g/mol. Its IUPAC name is 9-[(4-bromo-2-fluorophenyl)methylsulfanyl]-12-ethyl-4-methyl-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaene.

Molecular Properties

Compound Name9-[(4-bromo-2-fluorophenyl)methylsulfanyl]-12-ethyl-4-methyl-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaene
PubChem CID22552424
Molecular FormulaC18H15BrFN3S2
Molecular Weight436.38 g/mol
Exact Mass434.99
IUPAC Name9-[(4-bromo-2-fluorophenyl)methylsulfanyl]-12-ethyl-4-methyl-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaene
SMILESCCc1nnc(SCc2ccc(Br)cc2F)c2cc3sc(C)cc3n12
InChIInChI=1S/C18H15BrFN3S2/c1-3-17-21-22-18(24-9-11-4-5-12(19)7-13(11)20)15-8-16-14(23(15)17)6-10(2)25-16/h4-8H,3,9H2,1-2H3
InChIKeyKXVRGTMWPZREGM-UHFFFAOYSA-N
XLogP6.01
TPSA30.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.38
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 9-[(4-bromo-2-fluorophenyl)methylsulfanyl]-12-ethyl-4-methyl-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaene?
The IUPAC name of 9-[(4-bromo-2-fluorophenyl)methylsulfanyl]-12-ethyl-4-methyl-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaene (CID 22552424) is 9-[(4-bromo-2-fluorophenyl)methylsulfanyl]-12-ethyl-4-methyl-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaene.
What is the SMILES notation for 9-[(4-bromo-2-fluorophenyl)methylsulfanyl]-12-ethyl-4-methyl-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaene?
The canonical SMILES for 9-[(4-bromo-2-fluorophenyl)methylsulfanyl]-12-ethyl-4-methyl-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaene is CCc1nnc(SCc2ccc(Br)cc2F)c2cc3sc(C)cc3n12.
What is the InChIKey of 9-[(4-bromo-2-fluorophenyl)methylsulfanyl]-12-ethyl-4-methyl-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaene?
The InChIKey is KXVRGTMWPZREGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrFN3S2/c1-3-17-21-22-18(24-9-11-4-5-12(19)7-13(11)20)15-8-16-14(23(15)17)6-10(2)25-16/h4-8H,3,9H2,1-2H3.
What are the key properties of 9-[(4-bromo-2-fluorophenyl)methylsulfanyl]-12-ethyl-4-methyl-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaene?
9-[(4-bromo-2-fluorophenyl)methylsulfanyl]-12-ethyl-4-methyl-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaene has a molecular weight of 436.38 g/mol, XLogP of 6.01, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(4-bromo-2-fluorophenyl)methylsulfanyl]-12-ethyl-4-methyl-5-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaene is sourced from PubChem (CID 22552424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).