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

C8H13N5S — CID 21161214

IUPAC4-(methylamino)-6-(propan-2-ylamino)-1,3,5-triazine-2-carbothialdehyde
SMILESCNc1nc(C=S)nc(NC(C)C)n1
InChIInChI=1S/C8H13N5S/c1-5(2)10-8-12-6(4-14)11-7(9-3)13-8/h4-5H,1-3H3,(H2,9,10,11,12,13)
InChIKeyBBPAHHXDNUCJJG-UHFFFAOYSA-N
MW211.29 g/mol
LogP1.08
Rot. Bonds4

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

4-(methylamino)-6-(propan-2-ylamino)-1,3,5-triazine-2-carbothialdehyde (PubChem CID 21161214) has the molecular formula C8H13N5S and a molecular weight of 211.29 g/mol. Its IUPAC name is 4-(methylamino)-6-(propan-2-ylamino)-1,3,5-triazine-2-carbothialdehyde.

Molecular Properties

Compound Name4-(methylamino)-6-(propan-2-ylamino)-1,3,5-triazine-2-carbothialdehyde
PubChem CID21161214
Molecular FormulaC8H13N5S
Molecular Weight211.29 g/mol
Exact Mass211.09
IUPAC Name4-(methylamino)-6-(propan-2-ylamino)-1,3,5-triazine-2-carbothialdehyde
SMILESCNc1nc(C=S)nc(NC(C)C)n1
InChIInChI=1S/C8H13N5S/c1-5(2)10-8-12-6(4-14)11-7(9-3)13-8/h4-5H,1-3H3,(H2,9,10,11,12,13)
InChIKeyBBPAHHXDNUCJJG-UHFFFAOYSA-N
XLogP1.08
TPSA62.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.29
LogP ≤ 51.08
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-(methylamino)-6-(propan-2-ylamino)-1,3,5-triazine-2-carbothialdehyde?
The IUPAC name of 4-(methylamino)-6-(propan-2-ylamino)-1,3,5-triazine-2-carbothialdehyde (CID 21161214) is 4-(methylamino)-6-(propan-2-ylamino)-1,3,5-triazine-2-carbothialdehyde.
What is the SMILES notation for 4-(methylamino)-6-(propan-2-ylamino)-1,3,5-triazine-2-carbothialdehyde?
The canonical SMILES for 4-(methylamino)-6-(propan-2-ylamino)-1,3,5-triazine-2-carbothialdehyde is CNc1nc(C=S)nc(NC(C)C)n1.
What is the InChIKey of 4-(methylamino)-6-(propan-2-ylamino)-1,3,5-triazine-2-carbothialdehyde?
The InChIKey is BBPAHHXDNUCJJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N5S/c1-5(2)10-8-12-6(4-14)11-7(9-3)13-8/h4-5H,1-3H3,(H2,9,10,11,12,13).
What are the key properties of 4-(methylamino)-6-(propan-2-ylamino)-1,3,5-triazine-2-carbothialdehyde?
4-(methylamino)-6-(propan-2-ylamino)-1,3,5-triazine-2-carbothialdehyde has a molecular weight of 211.29 g/mol, XLogP of 1.08, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(methylamino)-6-(propan-2-ylamino)-1,3,5-triazine-2-carbothialdehyde is sourced from PubChem (CID 21161214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).