2-chloro-6-(dibutylamino)-1H-1,3,5-triazine-4-thione

C11H19ClN4S — CID 102269688

IUPAC2-chloro-6-(dibutylamino)-1H-1,3,5-triazine-4-thione
SMILESCCCCN(CCCC)c1nc(=S)nc(Cl)[nH]1
InChIInChI=1S/C11H19ClN4S/c1-3-5-7-16(8-6-4-2)10-13-9(12)14-11(17)15-10/h3-8H2,1-2H3,(H,13,14,15,17)
InChIKeyLCOBTDMQXAOPBQ-UHFFFAOYSA-N
MW274.82 g/mol
LogP3.59
Rot. Bonds7

About 2-chloro-6-(dibutylamino)-1H-1,3,5-triazine-4-thione

2-chloro-6-(dibutylamino)-1H-1,3,5-triazine-4-thione (PubChem CID 102269688) has the molecular formula C11H19ClN4S and a molecular weight of 274.82 g/mol. Its IUPAC name is 2-chloro-6-(dibutylamino)-1H-1,3,5-triazine-4-thione.

Molecular Properties

Compound Name2-chloro-6-(dibutylamino)-1H-1,3,5-triazine-4-thione
PubChem CID102269688
Molecular FormulaC11H19ClN4S
Molecular Weight274.82 g/mol
Exact Mass274.10
IUPAC Name2-chloro-6-(dibutylamino)-1H-1,3,5-triazine-4-thione
SMILESCCCCN(CCCC)c1nc(=S)nc(Cl)[nH]1
InChIInChI=1S/C11H19ClN4S/c1-3-5-7-16(8-6-4-2)10-13-9(12)14-11(17)15-10/h3-8H2,1-2H3,(H,13,14,15,17)
InChIKeyLCOBTDMQXAOPBQ-UHFFFAOYSA-N
XLogP3.59
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.82
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-chloro-6-(dibutylamino)-1H-1,3,5-triazine-4-thione?
The IUPAC name of 2-chloro-6-(dibutylamino)-1H-1,3,5-triazine-4-thione (CID 102269688) is 2-chloro-6-(dibutylamino)-1H-1,3,5-triazine-4-thione.
What is the SMILES notation for 2-chloro-6-(dibutylamino)-1H-1,3,5-triazine-4-thione?
The canonical SMILES for 2-chloro-6-(dibutylamino)-1H-1,3,5-triazine-4-thione is CCCCN(CCCC)c1nc(=S)nc(Cl)[nH]1.
What is the InChIKey of 2-chloro-6-(dibutylamino)-1H-1,3,5-triazine-4-thione?
The InChIKey is LCOBTDMQXAOPBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19ClN4S/c1-3-5-7-16(8-6-4-2)10-13-9(12)14-11(17)15-10/h3-8H2,1-2H3,(H,13,14,15,17).
What are the key properties of 2-chloro-6-(dibutylamino)-1H-1,3,5-triazine-4-thione?
2-chloro-6-(dibutylamino)-1H-1,3,5-triazine-4-thione has a molecular weight of 274.82 g/mol, XLogP of 3.59, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-(dibutylamino)-1H-1,3,5-triazine-4-thione is sourced from PubChem (CID 102269688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).