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

C9H17N5S — CID 2987812

IUPAC2,6-bis(propan-2-ylamino)-1H-1,3,5-triazine-4-thione
SMILESCC(C)Nc1nc(=S)nc(NC(C)C)[nH]1
InChIInChI=1S/C9H17N5S/c1-5(2)10-7-12-8(11-6(3)4)14-9(15)13-7/h5-6H,1-4H3,(H3,10,11,12,13,14,15)
InChIKeyZHUKDYCLYXWRAV-UHFFFAOYSA-N
MW227.34 g/mol
LogP2.17
Rot. Bonds4

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

2,6-bis(propan-2-ylamino)-1H-1,3,5-triazine-4-thione (PubChem CID 2987812) has the molecular formula C9H17N5S and a molecular weight of 227.34 g/mol. Its IUPAC name is 2,6-bis(propan-2-ylamino)-1H-1,3,5-triazine-4-thione.

Molecular Properties

Compound Name2,6-bis(propan-2-ylamino)-1H-1,3,5-triazine-4-thione
PubChem CID2987812
Molecular FormulaC9H17N5S
Molecular Weight227.34 g/mol
Exact Mass227.12
IUPAC Name2,6-bis(propan-2-ylamino)-1H-1,3,5-triazine-4-thione
SMILESCC(C)Nc1nc(=S)nc(NC(C)C)[nH]1
InChIInChI=1S/C9H17N5S/c1-5(2)10-7-12-8(11-6(3)4)14-9(15)13-7/h5-6H,1-4H3,(H3,10,11,12,13,14,15)
InChIKeyZHUKDYCLYXWRAV-UHFFFAOYSA-N
XLogP2.17
TPSA65.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.34
LogP ≤ 52.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,6-bis(propan-2-ylamino)-1H-1,3,5-triazine-4-thione?
The IUPAC name of 2,6-bis(propan-2-ylamino)-1H-1,3,5-triazine-4-thione (CID 2987812) is 2,6-bis(propan-2-ylamino)-1H-1,3,5-triazine-4-thione.
What is the SMILES notation for 2,6-bis(propan-2-ylamino)-1H-1,3,5-triazine-4-thione?
The canonical SMILES for 2,6-bis(propan-2-ylamino)-1H-1,3,5-triazine-4-thione is CC(C)Nc1nc(=S)nc(NC(C)C)[nH]1.
What is the InChIKey of 2,6-bis(propan-2-ylamino)-1H-1,3,5-triazine-4-thione?
The InChIKey is ZHUKDYCLYXWRAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N5S/c1-5(2)10-7-12-8(11-6(3)4)14-9(15)13-7/h5-6H,1-4H3,(H3,10,11,12,13,14,15).
What are the key properties of 2,6-bis(propan-2-ylamino)-1H-1,3,5-triazine-4-thione?
2,6-bis(propan-2-ylamino)-1H-1,3,5-triazine-4-thione has a molecular weight of 227.34 g/mol, XLogP of 2.17, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis(propan-2-ylamino)-1H-1,3,5-triazine-4-thione is sourced from PubChem (CID 2987812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).