6-(butylamino)-1H-1,3,5-triazine-2,4-dithione

C7H12N4S2 — CID 14345024

IUPAC6-(butylamino)-1H-1,3,5-triazine-2,4-dithione
SMILESCCCCNc1nc(=S)[nH]c(=S)[nH]1
InChIInChI=1S/C7H12N4S2/c1-2-3-4-8-5-9-6(12)11-7(13)10-5/h2-4H2,1H3,(H3,8,9,10,11,12,13)
InChIKeyXHLHIFBBLKNHQC-UHFFFAOYSA-N
MW216.33 g/mol
LogP2.41
Rot. Bonds4

About 6-(butylamino)-1H-1,3,5-triazine-2,4-dithione

6-(butylamino)-1H-1,3,5-triazine-2,4-dithione (PubChem CID 14345024) has the molecular formula C7H12N4S2 and a molecular weight of 216.33 g/mol. Its IUPAC name is 6-(butylamino)-1H-1,3,5-triazine-2,4-dithione.

Molecular Properties

Compound Name6-(butylamino)-1H-1,3,5-triazine-2,4-dithione
PubChem CID14345024
Molecular FormulaC7H12N4S2
Molecular Weight216.33 g/mol
Exact Mass216.05
IUPAC Name6-(butylamino)-1H-1,3,5-triazine-2,4-dithione
SMILESCCCCNc1nc(=S)[nH]c(=S)[nH]1
InChIInChI=1S/C7H12N4S2/c1-2-3-4-8-5-9-6(12)11-7(13)10-5/h2-4H2,1H3,(H3,8,9,10,11,12,13)
InChIKeyXHLHIFBBLKNHQC-UHFFFAOYSA-N
XLogP2.41
TPSA56.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.33
LogP ≤ 52.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(butylamino)-1H-1,3,5-triazine-2,4-dithione?
The IUPAC name of 6-(butylamino)-1H-1,3,5-triazine-2,4-dithione (CID 14345024) is 6-(butylamino)-1H-1,3,5-triazine-2,4-dithione.
What is the SMILES notation for 6-(butylamino)-1H-1,3,5-triazine-2,4-dithione?
The canonical SMILES for 6-(butylamino)-1H-1,3,5-triazine-2,4-dithione is CCCCNc1nc(=S)[nH]c(=S)[nH]1.
What is the InChIKey of 6-(butylamino)-1H-1,3,5-triazine-2,4-dithione?
The InChIKey is XHLHIFBBLKNHQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N4S2/c1-2-3-4-8-5-9-6(12)11-7(13)10-5/h2-4H2,1H3,(H3,8,9,10,11,12,13).
What are the key properties of 6-(butylamino)-1H-1,3,5-triazine-2,4-dithione?
6-(butylamino)-1H-1,3,5-triazine-2,4-dithione has a molecular weight of 216.33 g/mol, XLogP of 2.41, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(butylamino)-1H-1,3,5-triazine-2,4-dithione is sourced from PubChem (CID 14345024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).