[4,6-bis(tert-butylamino)-1,3,5-triazin-2-yl]methanethiol

C12H23N5S — CID 90719036

IUPAC[4,6-bis(tert-butylamino)-1,3,5-triazin-2-yl]methanethiol
SMILESCC(C)(C)Nc1nc(CS)nc(NC(C)(C)C)n1
InChIInChI=1S/C12H23N5S/c1-11(2,3)16-9-13-8(7-18)14-10(15-9)17-12(4,5)6/h18H,7H2,1-6H3,(H2,13,14,15,16,17)
InChIKeyXNEJAWDEUXOTES-UHFFFAOYSA-N
MW269.42 g/mol
LogP2.72
Rot. Bonds3

About [4,6-bis(tert-butylamino)-1,3,5-triazin-2-yl]methanethiol

[4,6-bis(tert-butylamino)-1,3,5-triazin-2-yl]methanethiol (PubChem CID 90719036) has the molecular formula C12H23N5S and a molecular weight of 269.42 g/mol. Its IUPAC name is [4,6-bis(tert-butylamino)-1,3,5-triazin-2-yl]methanethiol.

Molecular Properties

Compound Name[4,6-bis(tert-butylamino)-1,3,5-triazin-2-yl]methanethiol
PubChem CID90719036
Molecular FormulaC12H23N5S
Molecular Weight269.42 g/mol
Exact Mass269.17
IUPAC Name[4,6-bis(tert-butylamino)-1,3,5-triazin-2-yl]methanethiol
SMILESCC(C)(C)Nc1nc(CS)nc(NC(C)(C)C)n1
InChIInChI=1S/C12H23N5S/c1-11(2,3)16-9-13-8(7-18)14-10(15-9)17-12(4,5)6/h18H,7H2,1-6H3,(H2,13,14,15,16,17)
InChIKeyXNEJAWDEUXOTES-UHFFFAOYSA-N
XLogP2.72
TPSA62.73 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.42
LogP ≤ 52.72
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 [4,6-bis(tert-butylamino)-1,3,5-triazin-2-yl]methanethiol?
The IUPAC name of [4,6-bis(tert-butylamino)-1,3,5-triazin-2-yl]methanethiol (CID 90719036) is [4,6-bis(tert-butylamino)-1,3,5-triazin-2-yl]methanethiol.
What is the SMILES notation for [4,6-bis(tert-butylamino)-1,3,5-triazin-2-yl]methanethiol?
The canonical SMILES for [4,6-bis(tert-butylamino)-1,3,5-triazin-2-yl]methanethiol is CC(C)(C)Nc1nc(CS)nc(NC(C)(C)C)n1.
What is the InChIKey of [4,6-bis(tert-butylamino)-1,3,5-triazin-2-yl]methanethiol?
The InChIKey is XNEJAWDEUXOTES-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N5S/c1-11(2,3)16-9-13-8(7-18)14-10(15-9)17-12(4,5)6/h18H,7H2,1-6H3,(H2,13,14,15,16,17).
What are the key properties of [4,6-bis(tert-butylamino)-1,3,5-triazin-2-yl]methanethiol?
[4,6-bis(tert-butylamino)-1,3,5-triazin-2-yl]methanethiol has a molecular weight of 269.42 g/mol, XLogP of 2.72, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4,6-bis(tert-butylamino)-1,3,5-triazin-2-yl]methanethiol is sourced from PubChem (CID 90719036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).