4,6-bis(methylsulfanyl)-N-prop-2-enyl-1,3,5-triazin-2-amine

C8H12N4S2 — CID 70472682

IUPAC4,6-bis(methylsulfanyl)-N-prop-2-enyl-1,3,5-triazin-2-amine
SMILESC=CCNc1nc(SC)nc(SC)n1
InChIInChI=1S/C8H12N4S2/c1-4-5-9-6-10-7(13-2)12-8(11-6)14-3/h4H,1,5H2,2-3H3,(H,9,10,11,12)
InChIKeyBFMKTJQYPUVMKD-UHFFFAOYSA-N
MW228.35 g/mol
LogP1.91
Rot. Bonds5

About 4,6-bis(methylsulfanyl)-N-prop-2-enyl-1,3,5-triazin-2-amine

4,6-bis(methylsulfanyl)-N-prop-2-enyl-1,3,5-triazin-2-amine (PubChem CID 70472682) has the molecular formula C8H12N4S2 and a molecular weight of 228.35 g/mol. Its IUPAC name is 4,6-bis(methylsulfanyl)-N-prop-2-enyl-1,3,5-triazin-2-amine.

Molecular Properties

Compound Name4,6-bis(methylsulfanyl)-N-prop-2-enyl-1,3,5-triazin-2-amine
PubChem CID70472682
Molecular FormulaC8H12N4S2
Molecular Weight228.35 g/mol
Exact Mass228.05
IUPAC Name4,6-bis(methylsulfanyl)-N-prop-2-enyl-1,3,5-triazin-2-amine
SMILESC=CCNc1nc(SC)nc(SC)n1
InChIInChI=1S/C8H12N4S2/c1-4-5-9-6-10-7(13-2)12-8(11-6)14-3/h4H,1,5H2,2-3H3,(H,9,10,11,12)
InChIKeyBFMKTJQYPUVMKD-UHFFFAOYSA-N
XLogP1.91
TPSA50.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.35
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,6-bis(methylsulfanyl)-N-prop-2-enyl-1,3,5-triazin-2-amine?
The IUPAC name of 4,6-bis(methylsulfanyl)-N-prop-2-enyl-1,3,5-triazin-2-amine (CID 70472682) is 4,6-bis(methylsulfanyl)-N-prop-2-enyl-1,3,5-triazin-2-amine.
What is the SMILES notation for 4,6-bis(methylsulfanyl)-N-prop-2-enyl-1,3,5-triazin-2-amine?
The canonical SMILES for 4,6-bis(methylsulfanyl)-N-prop-2-enyl-1,3,5-triazin-2-amine is C=CCNc1nc(SC)nc(SC)n1.
What is the InChIKey of 4,6-bis(methylsulfanyl)-N-prop-2-enyl-1,3,5-triazin-2-amine?
The InChIKey is BFMKTJQYPUVMKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N4S2/c1-4-5-9-6-10-7(13-2)12-8(11-6)14-3/h4H,1,5H2,2-3H3,(H,9,10,11,12).
What are the key properties of 4,6-bis(methylsulfanyl)-N-prop-2-enyl-1,3,5-triazin-2-amine?
4,6-bis(methylsulfanyl)-N-prop-2-enyl-1,3,5-triazin-2-amine has a molecular weight of 228.35 g/mol, XLogP of 1.91, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-bis(methylsulfanyl)-N-prop-2-enyl-1,3,5-triazin-2-amine is sourced from PubChem (CID 70472682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).