4-(chloromethyl)-6-methylsulfanyl-1,3,5-triazin-2-amine

C5H7ClN4S — CID 22349821

IUPAC4-(chloromethyl)-6-methylsulfanyl-1,3,5-triazin-2-amine
SMILESCSc1nc(N)nc(CCl)n1
InChIInChI=1S/C5H7ClN4S/c1-11-5-9-3(2-6)8-4(7)10-5/h2H2,1H3,(H2,7,8,9,10)
InChIKeyKIEWTVIRPPRCGS-UHFFFAOYSA-N
MW190.66 g/mol
LogP0.91
Rot. Bonds2

About 4-(chloromethyl)-6-methylsulfanyl-1,3,5-triazin-2-amine

4-(chloromethyl)-6-methylsulfanyl-1,3,5-triazin-2-amine (PubChem CID 22349821) has the molecular formula C5H7ClN4S and a molecular weight of 190.66 g/mol. Its IUPAC name is 4-(chloromethyl)-6-methylsulfanyl-1,3,5-triazin-2-amine.

Molecular Properties

Compound Name4-(chloromethyl)-6-methylsulfanyl-1,3,5-triazin-2-amine
PubChem CID22349821
Molecular FormulaC5H7ClN4S
Molecular Weight190.66 g/mol
Exact Mass190.01
IUPAC Name4-(chloromethyl)-6-methylsulfanyl-1,3,5-triazin-2-amine
SMILESCSc1nc(N)nc(CCl)n1
InChIInChI=1S/C5H7ClN4S/c1-11-5-9-3(2-6)8-4(7)10-5/h2H2,1H3,(H2,7,8,9,10)
InChIKeyKIEWTVIRPPRCGS-UHFFFAOYSA-N
XLogP0.91
TPSA64.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.66
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-6-methylsulfanyl-1,3,5-triazin-2-amine?
The IUPAC name of 4-(chloromethyl)-6-methylsulfanyl-1,3,5-triazin-2-amine (CID 22349821) is 4-(chloromethyl)-6-methylsulfanyl-1,3,5-triazin-2-amine.
What is the SMILES notation for 4-(chloromethyl)-6-methylsulfanyl-1,3,5-triazin-2-amine?
The canonical SMILES for 4-(chloromethyl)-6-methylsulfanyl-1,3,5-triazin-2-amine is CSc1nc(N)nc(CCl)n1.
What is the InChIKey of 4-(chloromethyl)-6-methylsulfanyl-1,3,5-triazin-2-amine?
The InChIKey is KIEWTVIRPPRCGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7ClN4S/c1-11-5-9-3(2-6)8-4(7)10-5/h2H2,1H3,(H2,7,8,9,10).
What are the key properties of 4-(chloromethyl)-6-methylsulfanyl-1,3,5-triazin-2-amine?
4-(chloromethyl)-6-methylsulfanyl-1,3,5-triazin-2-amine has a molecular weight of 190.66 g/mol, XLogP of 0.91, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-6-methylsulfanyl-1,3,5-triazin-2-amine is sourced from PubChem (CID 22349821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).