6-(6-fluoro-1-benzothiophen-2-yl)-1,3,5-triazine-2,4-diamine

C11H8FN5S — CID 112681436

IUPAC6-(6-fluoro-1-benzothiophen-2-yl)-1,3,5-triazine-2,4-diamine
SMILESNc1nc(N)nc(-c2cc3ccc(F)cc3s2)n1
InChIInChI=1S/C11H8FN5S/c12-6-2-1-5-3-8(18-7(5)4-6)9-15-10(13)17-11(14)16-9/h1-4H,(H4,13,14,15,16,17)
InChIKeyAFOMPSPQECMSAB-UHFFFAOYSA-N
MW261.29 g/mol
LogP2.06
Rot. Bonds1

About 6-(6-fluoro-1-benzothiophen-2-yl)-1,3,5-triazine-2,4-diamine

6-(6-fluoro-1-benzothiophen-2-yl)-1,3,5-triazine-2,4-diamine (PubChem CID 112681436) has the molecular formula C11H8FN5S and a molecular weight of 261.29 g/mol. Its IUPAC name is 6-(6-fluoro-1-benzothiophen-2-yl)-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name6-(6-fluoro-1-benzothiophen-2-yl)-1,3,5-triazine-2,4-diamine
PubChem CID112681436
Molecular FormulaC11H8FN5S
Molecular Weight261.29 g/mol
Exact Mass261.05
IUPAC Name6-(6-fluoro-1-benzothiophen-2-yl)-1,3,5-triazine-2,4-diamine
SMILESNc1nc(N)nc(-c2cc3ccc(F)cc3s2)n1
InChIInChI=1S/C11H8FN5S/c12-6-2-1-5-3-8(18-7(5)4-6)9-15-10(13)17-11(14)16-9/h1-4H,(H4,13,14,15,16,17)
InChIKeyAFOMPSPQECMSAB-UHFFFAOYSA-N
XLogP2.06
TPSA90.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.29
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(6-fluoro-1-benzothiophen-2-yl)-1,3,5-triazine-2,4-diamine?
The IUPAC name of 6-(6-fluoro-1-benzothiophen-2-yl)-1,3,5-triazine-2,4-diamine (CID 112681436) is 6-(6-fluoro-1-benzothiophen-2-yl)-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 6-(6-fluoro-1-benzothiophen-2-yl)-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 6-(6-fluoro-1-benzothiophen-2-yl)-1,3,5-triazine-2,4-diamine is Nc1nc(N)nc(-c2cc3ccc(F)cc3s2)n1.
What is the InChIKey of 6-(6-fluoro-1-benzothiophen-2-yl)-1,3,5-triazine-2,4-diamine?
The InChIKey is AFOMPSPQECMSAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8FN5S/c12-6-2-1-5-3-8(18-7(5)4-6)9-15-10(13)17-11(14)16-9/h1-4H,(H4,13,14,15,16,17).
What are the key properties of 6-(6-fluoro-1-benzothiophen-2-yl)-1,3,5-triazine-2,4-diamine?
6-(6-fluoro-1-benzothiophen-2-yl)-1,3,5-triazine-2,4-diamine has a molecular weight of 261.29 g/mol, XLogP of 2.06, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(6-fluoro-1-benzothiophen-2-yl)-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 112681436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).