4-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)benzenethiol

C11H15N5S — CID 10014963

IUPAC4-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)benzenethiol
SMILESCC1(C)N=C(N)N=C(N)N1c1ccc(S)cc1
InChIInChI=1S/C11H15N5S/c1-11(2)15-9(12)14-10(13)16(11)7-3-5-8(17)6-4-7/h3-6,17H,1-2H3,(H4,12,13,14,15)
InChIKeyKQDGGWAGKKICKP-UHFFFAOYSA-N
MW249.34 g/mol
LogP1.16
Rot. Bonds1

About 4-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)benzenethiol

4-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)benzenethiol (PubChem CID 10014963) has the molecular formula C11H15N5S and a molecular weight of 249.34 g/mol. Its IUPAC name is 4-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)benzenethiol.

Molecular Properties

Compound Name4-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)benzenethiol
PubChem CID10014963
Molecular FormulaC11H15N5S
Molecular Weight249.34 g/mol
Exact Mass249.10
IUPAC Name4-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)benzenethiol
SMILESCC1(C)N=C(N)N=C(N)N1c1ccc(S)cc1
InChIInChI=1S/C11H15N5S/c1-11(2)15-9(12)14-10(13)16(11)7-3-5-8(17)6-4-7/h3-6,17H,1-2H3,(H4,12,13,14,15)
InChIKeyKQDGGWAGKKICKP-UHFFFAOYSA-N
XLogP1.16
TPSA80.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.34
LogP ≤ 51.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)benzenethiol?
The IUPAC name of 4-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)benzenethiol (CID 10014963) is 4-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)benzenethiol.
What is the SMILES notation for 4-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)benzenethiol?
The canonical SMILES for 4-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)benzenethiol is CC1(C)N=C(N)N=C(N)N1c1ccc(S)cc1.
What is the InChIKey of 4-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)benzenethiol?
The InChIKey is KQDGGWAGKKICKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N5S/c1-11(2)15-9(12)14-10(13)16(11)7-3-5-8(17)6-4-7/h3-6,17H,1-2H3,(H4,12,13,14,15).
What are the key properties of 4-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)benzenethiol?
4-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)benzenethiol has a molecular weight of 249.34 g/mol, XLogP of 1.16, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)benzenethiol is sourced from PubChem (CID 10014963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).