6-butyl-1H-1,3,5-triazine-2,4-dithione

C7H11N3S2 — CID 15644801

IUPAC6-butyl-1H-1,3,5-triazine-2,4-dithione
SMILESCCCCc1nc(=S)[nH]c(=S)[nH]1
InChIInChI=1S/C7H11N3S2/c1-2-3-4-5-8-6(11)10-7(12)9-5/h2-4H2,1H3,(H2,8,9,10,11,12)
InChIKeyJKSVNWNIOHNKRK-UHFFFAOYSA-N
MW201.32 g/mol
LogP2.54
Rot. Bonds3

About 6-butyl-1H-1,3,5-triazine-2,4-dithione

6-butyl-1H-1,3,5-triazine-2,4-dithione (PubChem CID 15644801) has the molecular formula C7H11N3S2 and a molecular weight of 201.32 g/mol. Its IUPAC name is 6-butyl-1H-1,3,5-triazine-2,4-dithione.

Molecular Properties

Compound Name6-butyl-1H-1,3,5-triazine-2,4-dithione
PubChem CID15644801
Molecular FormulaC7H11N3S2
Molecular Weight201.32 g/mol
Exact Mass201.04
IUPAC Name6-butyl-1H-1,3,5-triazine-2,4-dithione
SMILESCCCCc1nc(=S)[nH]c(=S)[nH]1
InChIInChI=1S/C7H11N3S2/c1-2-3-4-5-8-6(11)10-7(12)9-5/h2-4H2,1H3,(H2,8,9,10,11,12)
InChIKeyJKSVNWNIOHNKRK-UHFFFAOYSA-N
XLogP2.54
TPSA44.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.32
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 6-butyl-1H-1,3,5-triazine-2,4-dithione?
The IUPAC name of 6-butyl-1H-1,3,5-triazine-2,4-dithione (CID 15644801) is 6-butyl-1H-1,3,5-triazine-2,4-dithione.
What is the SMILES notation for 6-butyl-1H-1,3,5-triazine-2,4-dithione?
The canonical SMILES for 6-butyl-1H-1,3,5-triazine-2,4-dithione is CCCCc1nc(=S)[nH]c(=S)[nH]1.
What is the InChIKey of 6-butyl-1H-1,3,5-triazine-2,4-dithione?
The InChIKey is JKSVNWNIOHNKRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N3S2/c1-2-3-4-5-8-6(11)10-7(12)9-5/h2-4H2,1H3,(H2,8,9,10,11,12).
What are the key properties of 6-butyl-1H-1,3,5-triazine-2,4-dithione?
6-butyl-1H-1,3,5-triazine-2,4-dithione has a molecular weight of 201.32 g/mol, XLogP of 2.54, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butyl-1H-1,3,5-triazine-2,4-dithione is sourced from PubChem (CID 15644801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).