4-(ethylamino)-6-(propan-2-ylamino)-1,3,5-triazine-2-carbothialdehyde

C9H15N5S — CID 21161197

IUPAC4-(ethylamino)-6-(propan-2-ylamino)-1,3,5-triazine-2-carbothialdehyde
SMILESCCNc1nc(C=S)nc(NC(C)C)n1
InChIInChI=1S/C9H15N5S/c1-4-10-8-12-7(5-15)13-9(14-8)11-6(2)3/h5-6H,4H2,1-3H3,(H2,10,11,12,13,14)
InChIKeyTXQLVHLJZCVMCT-UHFFFAOYSA-N
MW225.32 g/mol
LogP1.47
Rot. Bonds5

About 4-(ethylamino)-6-(propan-2-ylamino)-1,3,5-triazine-2-carbothialdehyde

4-(ethylamino)-6-(propan-2-ylamino)-1,3,5-triazine-2-carbothialdehyde (PubChem CID 21161197) has the molecular formula C9H15N5S and a molecular weight of 225.32 g/mol. Its IUPAC name is 4-(ethylamino)-6-(propan-2-ylamino)-1,3,5-triazine-2-carbothialdehyde.

Molecular Properties

Compound Name4-(ethylamino)-6-(propan-2-ylamino)-1,3,5-triazine-2-carbothialdehyde
PubChem CID21161197
Molecular FormulaC9H15N5S
Molecular Weight225.32 g/mol
Exact Mass225.10
IUPAC Name4-(ethylamino)-6-(propan-2-ylamino)-1,3,5-triazine-2-carbothialdehyde
SMILESCCNc1nc(C=S)nc(NC(C)C)n1
InChIInChI=1S/C9H15N5S/c1-4-10-8-12-7(5-15)13-9(14-8)11-6(2)3/h5-6H,4H2,1-3H3,(H2,10,11,12,13,14)
InChIKeyTXQLVHLJZCVMCT-UHFFFAOYSA-N
XLogP1.47
TPSA62.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.32
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(ethylamino)-6-(propan-2-ylamino)-1,3,5-triazine-2-carbothialdehyde?
The IUPAC name of 4-(ethylamino)-6-(propan-2-ylamino)-1,3,5-triazine-2-carbothialdehyde (CID 21161197) is 4-(ethylamino)-6-(propan-2-ylamino)-1,3,5-triazine-2-carbothialdehyde.
What is the SMILES notation for 4-(ethylamino)-6-(propan-2-ylamino)-1,3,5-triazine-2-carbothialdehyde?
The canonical SMILES for 4-(ethylamino)-6-(propan-2-ylamino)-1,3,5-triazine-2-carbothialdehyde is CCNc1nc(C=S)nc(NC(C)C)n1.
What is the InChIKey of 4-(ethylamino)-6-(propan-2-ylamino)-1,3,5-triazine-2-carbothialdehyde?
The InChIKey is TXQLVHLJZCVMCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N5S/c1-4-10-8-12-7(5-15)13-9(14-8)11-6(2)3/h5-6H,4H2,1-3H3,(H2,10,11,12,13,14).
What are the key properties of 4-(ethylamino)-6-(propan-2-ylamino)-1,3,5-triazine-2-carbothialdehyde?
4-(ethylamino)-6-(propan-2-ylamino)-1,3,5-triazine-2-carbothialdehyde has a molecular weight of 225.32 g/mol, XLogP of 1.47, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(ethylamino)-6-(propan-2-ylamino)-1,3,5-triazine-2-carbothialdehyde is sourced from PubChem (CID 21161197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).