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

C8H15N5S — CID 57179626

IUPAC[4,6-bis(ethylamino)-1,3,5-triazin-2-yl]methanethiol
SMILESCCNc1nc(CS)nc(NCC)n1
InChIInChI=1S/C8H15N5S/c1-3-9-7-11-6(5-14)12-8(13-7)10-4-2/h14H,3-5H2,1-2H3,(H2,9,10,11,12,13)
InChIKeyCRGABBAWEFBERO-UHFFFAOYSA-N
MW213.31 g/mol
LogP1.16
Rot. Bonds5

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

[4,6-bis(ethylamino)-1,3,5-triazin-2-yl]methanethiol (PubChem CID 57179626) has the molecular formula C8H15N5S and a molecular weight of 213.31 g/mol. Its IUPAC name is [4,6-bis(ethylamino)-1,3,5-triazin-2-yl]methanethiol.

Molecular Properties

Compound Name[4,6-bis(ethylamino)-1,3,5-triazin-2-yl]methanethiol
PubChem CID57179626
Molecular FormulaC8H15N5S
Molecular Weight213.31 g/mol
Exact Mass213.10
IUPAC Name[4,6-bis(ethylamino)-1,3,5-triazin-2-yl]methanethiol
SMILESCCNc1nc(CS)nc(NCC)n1
InChIInChI=1S/C8H15N5S/c1-3-9-7-11-6(5-14)12-8(13-7)10-4-2/h14H,3-5H2,1-2H3,(H2,9,10,11,12,13)
InChIKeyCRGABBAWEFBERO-UHFFFAOYSA-N
XLogP1.16
TPSA62.73 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.31
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 [4,6-bis(ethylamino)-1,3,5-triazin-2-yl]methanethiol?
The IUPAC name of [4,6-bis(ethylamino)-1,3,5-triazin-2-yl]methanethiol (CID 57179626) is [4,6-bis(ethylamino)-1,3,5-triazin-2-yl]methanethiol.
What is the SMILES notation for [4,6-bis(ethylamino)-1,3,5-triazin-2-yl]methanethiol?
The canonical SMILES for [4,6-bis(ethylamino)-1,3,5-triazin-2-yl]methanethiol is CCNc1nc(CS)nc(NCC)n1.
What is the InChIKey of [4,6-bis(ethylamino)-1,3,5-triazin-2-yl]methanethiol?
The InChIKey is CRGABBAWEFBERO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N5S/c1-3-9-7-11-6(5-14)12-8(13-7)10-4-2/h14H,3-5H2,1-2H3,(H2,9,10,11,12,13).
What are the key properties of [4,6-bis(ethylamino)-1,3,5-triazin-2-yl]methanethiol?
[4,6-bis(ethylamino)-1,3,5-triazin-2-yl]methanethiol has a molecular weight of 213.31 g/mol, XLogP of 1.16, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4,6-bis(ethylamino)-1,3,5-triazin-2-yl]methanethiol is sourced from PubChem (CID 57179626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).