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

C10H17N5S — CID 21161206

IUPAC4,6-bis(propan-2-ylamino)-1,3,5-triazine-2-carbothialdehyde
SMILESCC(C)Nc1nc(C=S)nc(NC(C)C)n1
InChIInChI=1S/C10H17N5S/c1-6(2)11-9-13-8(5-16)14-10(15-9)12-7(3)4/h5-7H,1-4H3,(H2,11,12,13,14,15)
InChIKeyNKOJROPIZHASMZ-UHFFFAOYSA-N
MW239.35 g/mol
LogP1.86
Rot. Bonds5

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

4,6-bis(propan-2-ylamino)-1,3,5-triazine-2-carbothialdehyde (PubChem CID 21161206) has the molecular formula C10H17N5S and a molecular weight of 239.35 g/mol. Its IUPAC name is 4,6-bis(propan-2-ylamino)-1,3,5-triazine-2-carbothialdehyde.

Molecular Properties

Compound Name4,6-bis(propan-2-ylamino)-1,3,5-triazine-2-carbothialdehyde
PubChem CID21161206
Molecular FormulaC10H17N5S
Molecular Weight239.35 g/mol
Exact Mass239.12
IUPAC Name4,6-bis(propan-2-ylamino)-1,3,5-triazine-2-carbothialdehyde
SMILESCC(C)Nc1nc(C=S)nc(NC(C)C)n1
InChIInChI=1S/C10H17N5S/c1-6(2)11-9-13-8(5-16)14-10(15-9)12-7(3)4/h5-7H,1-4H3,(H2,11,12,13,14,15)
InChIKeyNKOJROPIZHASMZ-UHFFFAOYSA-N
XLogP1.86
TPSA62.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.35
LogP ≤ 51.86
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 4,6-bis(propan-2-ylamino)-1,3,5-triazine-2-carbothialdehyde?
The IUPAC name of 4,6-bis(propan-2-ylamino)-1,3,5-triazine-2-carbothialdehyde (CID 21161206) is 4,6-bis(propan-2-ylamino)-1,3,5-triazine-2-carbothialdehyde.
What is the SMILES notation for 4,6-bis(propan-2-ylamino)-1,3,5-triazine-2-carbothialdehyde?
The canonical SMILES for 4,6-bis(propan-2-ylamino)-1,3,5-triazine-2-carbothialdehyde is CC(C)Nc1nc(C=S)nc(NC(C)C)n1.
What is the InChIKey of 4,6-bis(propan-2-ylamino)-1,3,5-triazine-2-carbothialdehyde?
The InChIKey is NKOJROPIZHASMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N5S/c1-6(2)11-9-13-8(5-16)14-10(15-9)12-7(3)4/h5-7H,1-4H3,(H2,11,12,13,14,15).
What are the key properties of 4,6-bis(propan-2-ylamino)-1,3,5-triazine-2-carbothialdehyde?
4,6-bis(propan-2-ylamino)-1,3,5-triazine-2-carbothialdehyde has a molecular weight of 239.35 g/mol, XLogP of 1.86, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-bis(propan-2-ylamino)-1,3,5-triazine-2-carbothialdehyde is sourced from PubChem (CID 21161206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).