2-N-(4-fluorophenyl)-6-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine

C13H12FN7S3 — CID 55443603

IUPAC2-N-(4-fluorophenyl)-6-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine
SMILESCSc1nnc(SCc2nc(N)nc(Nc3ccc(F)cc3)n2)s1
InChIInChI=1S/C13H12FN7S3/c1-22-12-20-21-13(24-12)23-6-9-17-10(15)19-11(18-9)16-8-4-2-7(14)3-5-8/h2-5H,6H2,1H3,(H3,15,16,17,18,19)
InChIKeyBDHHDVQQDOXSOC-UHFFFAOYSA-N
MW381.49 g/mol
LogP3.20
Rot. Bonds6

About 2-N-(4-fluorophenyl)-6-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine

2-N-(4-fluorophenyl)-6-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine (PubChem CID 55443603) has the molecular formula C13H12FN7S3 and a molecular weight of 381.49 g/mol. Its IUPAC name is 2-N-(4-fluorophenyl)-6-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name2-N-(4-fluorophenyl)-6-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine
PubChem CID55443603
Molecular FormulaC13H12FN7S3
Molecular Weight381.49 g/mol
Exact Mass381.03
IUPAC Name2-N-(4-fluorophenyl)-6-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine
SMILESCSc1nnc(SCc2nc(N)nc(Nc3ccc(F)cc3)n2)s1
InChIInChI=1S/C13H12FN7S3/c1-22-12-20-21-13(24-12)23-6-9-17-10(15)19-11(18-9)16-8-4-2-7(14)3-5-8/h2-5H,6H2,1H3,(H3,15,16,17,18,19)
InChIKeyBDHHDVQQDOXSOC-UHFFFAOYSA-N
XLogP3.20
TPSA102.50 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.49
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-N-(4-fluorophenyl)-6-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine?
The IUPAC name of 2-N-(4-fluorophenyl)-6-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine (CID 55443603) is 2-N-(4-fluorophenyl)-6-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 2-N-(4-fluorophenyl)-6-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 2-N-(4-fluorophenyl)-6-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine is CSc1nnc(SCc2nc(N)nc(Nc3ccc(F)cc3)n2)s1.
What is the InChIKey of 2-N-(4-fluorophenyl)-6-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine?
The InChIKey is BDHHDVQQDOXSOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FN7S3/c1-22-12-20-21-13(24-12)23-6-9-17-10(15)19-11(18-9)16-8-4-2-7(14)3-5-8/h2-5H,6H2,1H3,(H3,15,16,17,18,19).
What are the key properties of 2-N-(4-fluorophenyl)-6-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine?
2-N-(4-fluorophenyl)-6-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine has a molecular weight of 381.49 g/mol, XLogP of 3.20, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(4-fluorophenyl)-6-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 55443603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).