6-(2-fluoropropan-2-yl)-2-N-(1-phenylethylsulfanyl)-1,3,5-triazine-2,4-diamine

C14H18FN5S — CID 21340375

IUPAC6-(2-fluoropropan-2-yl)-2-N-(1-phenylethylsulfanyl)-1,3,5-triazine-2,4-diamine
SMILESCC(SNc1nc(N)nc(C(C)(C)F)n1)c1ccccc1
InChIInChI=1S/C14H18FN5S/c1-9(10-7-5-4-6-8-10)21-20-13-18-11(14(2,3)15)17-12(16)19-13/h4-9H,1-3H3,(H3,16,17,18,19,20)
InChIKeyGJLJZEUGKZDGQN-UHFFFAOYSA-N
MW307.40 g/mol
LogP3.48
Rot. Bonds5

About 6-(2-fluoropropan-2-yl)-2-N-(1-phenylethylsulfanyl)-1,3,5-triazine-2,4-diamine

6-(2-fluoropropan-2-yl)-2-N-(1-phenylethylsulfanyl)-1,3,5-triazine-2,4-diamine (PubChem CID 21340375) has the molecular formula C14H18FN5S and a molecular weight of 307.40 g/mol. Its IUPAC name is 6-(2-fluoropropan-2-yl)-2-N-(1-phenylethylsulfanyl)-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name6-(2-fluoropropan-2-yl)-2-N-(1-phenylethylsulfanyl)-1,3,5-triazine-2,4-diamine
PubChem CID21340375
Molecular FormulaC14H18FN5S
Molecular Weight307.40 g/mol
Exact Mass307.13
IUPAC Name6-(2-fluoropropan-2-yl)-2-N-(1-phenylethylsulfanyl)-1,3,5-triazine-2,4-diamine
SMILESCC(SNc1nc(N)nc(C(C)(C)F)n1)c1ccccc1
InChIInChI=1S/C14H18FN5S/c1-9(10-7-5-4-6-8-10)21-20-13-18-11(14(2,3)15)17-12(16)19-13/h4-9H,1-3H3,(H3,16,17,18,19,20)
InChIKeyGJLJZEUGKZDGQN-UHFFFAOYSA-N
XLogP3.48
TPSA76.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.40
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(2-fluoropropan-2-yl)-2-N-(1-phenylethylsulfanyl)-1,3,5-triazine-2,4-diamine?
The IUPAC name of 6-(2-fluoropropan-2-yl)-2-N-(1-phenylethylsulfanyl)-1,3,5-triazine-2,4-diamine (CID 21340375) is 6-(2-fluoropropan-2-yl)-2-N-(1-phenylethylsulfanyl)-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 6-(2-fluoropropan-2-yl)-2-N-(1-phenylethylsulfanyl)-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 6-(2-fluoropropan-2-yl)-2-N-(1-phenylethylsulfanyl)-1,3,5-triazine-2,4-diamine is CC(SNc1nc(N)nc(C(C)(C)F)n1)c1ccccc1.
What is the InChIKey of 6-(2-fluoropropan-2-yl)-2-N-(1-phenylethylsulfanyl)-1,3,5-triazine-2,4-diamine?
The InChIKey is GJLJZEUGKZDGQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FN5S/c1-9(10-7-5-4-6-8-10)21-20-13-18-11(14(2,3)15)17-12(16)19-13/h4-9H,1-3H3,(H3,16,17,18,19,20).
What are the key properties of 6-(2-fluoropropan-2-yl)-2-N-(1-phenylethylsulfanyl)-1,3,5-triazine-2,4-diamine?
6-(2-fluoropropan-2-yl)-2-N-(1-phenylethylsulfanyl)-1,3,5-triazine-2,4-diamine has a molecular weight of 307.40 g/mol, XLogP of 3.48, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-fluoropropan-2-yl)-2-N-(1-phenylethylsulfanyl)-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 21340375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).