5,6-dimethyl-N-(thian-4-ylmethyl)-1,2,4-triazin-3-amine

C11H18N4S — CID 114448553

IUPAC5,6-dimethyl-N-(thian-4-ylmethyl)-1,2,4-triazin-3-amine
SMILESCc1nnc(NCC2CCSCC2)nc1C
InChIInChI=1S/C11H18N4S/c1-8-9(2)14-15-11(13-8)12-7-10-3-5-16-6-4-10/h10H,3-7H2,1-2H3,(H,12,13,15)
InChIKeyLPUJAGFYAWNVRA-UHFFFAOYSA-N
MW238.36 g/mol
LogP2.04
Rot. Bonds3

About 5,6-dimethyl-N-(thian-4-ylmethyl)-1,2,4-triazin-3-amine

5,6-dimethyl-N-(thian-4-ylmethyl)-1,2,4-triazin-3-amine (PubChem CID 114448553) has the molecular formula C11H18N4S and a molecular weight of 238.36 g/mol. Its IUPAC name is 5,6-dimethyl-N-(thian-4-ylmethyl)-1,2,4-triazin-3-amine.

Molecular Properties

Compound Name5,6-dimethyl-N-(thian-4-ylmethyl)-1,2,4-triazin-3-amine
PubChem CID114448553
Molecular FormulaC11H18N4S
Molecular Weight238.36 g/mol
Exact Mass238.13
IUPAC Name5,6-dimethyl-N-(thian-4-ylmethyl)-1,2,4-triazin-3-amine
SMILESCc1nnc(NCC2CCSCC2)nc1C
InChIInChI=1S/C11H18N4S/c1-8-9(2)14-15-11(13-8)12-7-10-3-5-16-6-4-10/h10H,3-7H2,1-2H3,(H,12,13,15)
InChIKeyLPUJAGFYAWNVRA-UHFFFAOYSA-N
XLogP2.04
TPSA50.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.36
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5,6-dimethyl-N-(thian-4-ylmethyl)-1,2,4-triazin-3-amine?
The IUPAC name of 5,6-dimethyl-N-(thian-4-ylmethyl)-1,2,4-triazin-3-amine (CID 114448553) is 5,6-dimethyl-N-(thian-4-ylmethyl)-1,2,4-triazin-3-amine.
What is the SMILES notation for 5,6-dimethyl-N-(thian-4-ylmethyl)-1,2,4-triazin-3-amine?
The canonical SMILES for 5,6-dimethyl-N-(thian-4-ylmethyl)-1,2,4-triazin-3-amine is Cc1nnc(NCC2CCSCC2)nc1C.
What is the InChIKey of 5,6-dimethyl-N-(thian-4-ylmethyl)-1,2,4-triazin-3-amine?
The InChIKey is LPUJAGFYAWNVRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4S/c1-8-9(2)14-15-11(13-8)12-7-10-3-5-16-6-4-10/h10H,3-7H2,1-2H3,(H,12,13,15).
What are the key properties of 5,6-dimethyl-N-(thian-4-ylmethyl)-1,2,4-triazin-3-amine?
5,6-dimethyl-N-(thian-4-ylmethyl)-1,2,4-triazin-3-amine has a molecular weight of 238.36 g/mol, XLogP of 2.04, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethyl-N-(thian-4-ylmethyl)-1,2,4-triazin-3-amine is sourced from PubChem (CID 114448553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).