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

C18H18FN5S — CID 8024496

IUPAC2-N-(2-ethylphenyl)-6-[(4-fluorophenyl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine
SMILESCCc1ccccc1Nc1nc(N)nc(CSc2ccc(F)cc2)n1
InChIInChI=1S/C18H18FN5S/c1-2-12-5-3-4-6-15(12)21-18-23-16(22-17(20)24-18)11-25-14-9-7-13(19)8-10-14/h3-10H,2,11H2,1H3,(H3,20,21,22,23,24)
InChIKeyYFDINHAJZNTMQQ-UHFFFAOYSA-N
MW355.44 g/mol
LogP4.19
Rot. Bonds6

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

2-N-(2-ethylphenyl)-6-[(4-fluorophenyl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine (PubChem CID 8024496) has the molecular formula C18H18FN5S and a molecular weight of 355.44 g/mol. Its IUPAC name is 2-N-(2-ethylphenyl)-6-[(4-fluorophenyl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name2-N-(2-ethylphenyl)-6-[(4-fluorophenyl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine
PubChem CID8024496
Molecular FormulaC18H18FN5S
Molecular Weight355.44 g/mol
Exact Mass355.13
IUPAC Name2-N-(2-ethylphenyl)-6-[(4-fluorophenyl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine
SMILESCCc1ccccc1Nc1nc(N)nc(CSc2ccc(F)cc2)n1
InChIInChI=1S/C18H18FN5S/c1-2-12-5-3-4-6-15(12)21-18-23-16(22-17(20)24-18)11-25-14-9-7-13(19)8-10-14/h3-10H,2,11H2,1H3,(H3,20,21,22,23,24)
InChIKeyYFDINHAJZNTMQQ-UHFFFAOYSA-N
XLogP4.19
TPSA76.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-N-(2-ethylphenyl)-6-[(4-fluorophenyl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine?
The IUPAC name of 2-N-(2-ethylphenyl)-6-[(4-fluorophenyl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine (CID 8024496) is 2-N-(2-ethylphenyl)-6-[(4-fluorophenyl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 2-N-(2-ethylphenyl)-6-[(4-fluorophenyl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 2-N-(2-ethylphenyl)-6-[(4-fluorophenyl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine is CCc1ccccc1Nc1nc(N)nc(CSc2ccc(F)cc2)n1.
What is the InChIKey of 2-N-(2-ethylphenyl)-6-[(4-fluorophenyl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine?
The InChIKey is YFDINHAJZNTMQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN5S/c1-2-12-5-3-4-6-15(12)21-18-23-16(22-17(20)24-18)11-25-14-9-7-13(19)8-10-14/h3-10H,2,11H2,1H3,(H3,20,21,22,23,24).
What are the key properties of 2-N-(2-ethylphenyl)-6-[(4-fluorophenyl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine?
2-N-(2-ethylphenyl)-6-[(4-fluorophenyl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine has a molecular weight of 355.44 g/mol, XLogP of 4.19, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(2-ethylphenyl)-6-[(4-fluorophenyl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 8024496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).