4-N-ethyl-6-imidazol-1-yl-2-N-(thiolan-3-yl)-1,3,5-triazine-2,4-diamine

C12H17N7S — CID 103065340

IUPAC4-N-ethyl-6-imidazol-1-yl-2-N-(thiolan-3-yl)-1,3,5-triazine-2,4-diamine
SMILESCCNc1nc(NC2CCSC2)nc(-n2ccnc2)n1
InChIInChI=1S/C12H17N7S/c1-2-14-10-16-11(15-9-3-6-20-7-9)18-12(17-10)19-5-4-13-8-19/h4-5,8-9H,2-3,6-7H2,1H3,(H2,14,15,16,17,18)
InChIKeyTYRYSIGEYBJDBN-UHFFFAOYSA-N
MW291.38 g/mol
LogP1.41
Rot. Bonds5

About 4-N-ethyl-6-imidazol-1-yl-2-N-(thiolan-3-yl)-1,3,5-triazine-2,4-diamine

4-N-ethyl-6-imidazol-1-yl-2-N-(thiolan-3-yl)-1,3,5-triazine-2,4-diamine (PubChem CID 103065340) has the molecular formula C12H17N7S and a molecular weight of 291.38 g/mol. Its IUPAC name is 4-N-ethyl-6-imidazol-1-yl-2-N-(thiolan-3-yl)-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name4-N-ethyl-6-imidazol-1-yl-2-N-(thiolan-3-yl)-1,3,5-triazine-2,4-diamine
PubChem CID103065340
Molecular FormulaC12H17N7S
Molecular Weight291.38 g/mol
Exact Mass291.13
IUPAC Name4-N-ethyl-6-imidazol-1-yl-2-N-(thiolan-3-yl)-1,3,5-triazine-2,4-diamine
SMILESCCNc1nc(NC2CCSC2)nc(-n2ccnc2)n1
InChIInChI=1S/C12H17N7S/c1-2-14-10-16-11(15-9-3-6-20-7-9)18-12(17-10)19-5-4-13-8-19/h4-5,8-9H,2-3,6-7H2,1H3,(H2,14,15,16,17,18)
InChIKeyTYRYSIGEYBJDBN-UHFFFAOYSA-N
XLogP1.41
TPSA80.55 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.38
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-N-ethyl-6-imidazol-1-yl-2-N-(thiolan-3-yl)-1,3,5-triazine-2,4-diamine?
The IUPAC name of 4-N-ethyl-6-imidazol-1-yl-2-N-(thiolan-3-yl)-1,3,5-triazine-2,4-diamine (CID 103065340) is 4-N-ethyl-6-imidazol-1-yl-2-N-(thiolan-3-yl)-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 4-N-ethyl-6-imidazol-1-yl-2-N-(thiolan-3-yl)-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 4-N-ethyl-6-imidazol-1-yl-2-N-(thiolan-3-yl)-1,3,5-triazine-2,4-diamine is CCNc1nc(NC2CCSC2)nc(-n2ccnc2)n1.
What is the InChIKey of 4-N-ethyl-6-imidazol-1-yl-2-N-(thiolan-3-yl)-1,3,5-triazine-2,4-diamine?
The InChIKey is TYRYSIGEYBJDBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N7S/c1-2-14-10-16-11(15-9-3-6-20-7-9)18-12(17-10)19-5-4-13-8-19/h4-5,8-9H,2-3,6-7H2,1H3,(H2,14,15,16,17,18).
What are the key properties of 4-N-ethyl-6-imidazol-1-yl-2-N-(thiolan-3-yl)-1,3,5-triazine-2,4-diamine?
4-N-ethyl-6-imidazol-1-yl-2-N-(thiolan-3-yl)-1,3,5-triazine-2,4-diamine has a molecular weight of 291.38 g/mol, XLogP of 1.41, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-ethyl-6-imidazol-1-yl-2-N-(thiolan-3-yl)-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 103065340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).