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

C10H18N4S2 — CID 170716414

IUPAC6-(heptylamino)-1H-1,3,5-triazine-2,4-dithione
SMILESCCCCCCCNc1nc(=S)[nH]c(=S)[nH]1
InChIInChI=1S/C10H18N4S2/c1-2-3-4-5-6-7-11-8-12-9(15)14-10(16)13-8/h2-7H2,1H3,(H3,11,12,13,14,15,16)
InChIKeyATYAUIBKGALKCX-UHFFFAOYSA-N
MW258.42 g/mol
LogP3.58
Rot. Bonds7

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

6-(heptylamino)-1H-1,3,5-triazine-2,4-dithione (PubChem CID 170716414) has the molecular formula C10H18N4S2 and a molecular weight of 258.42 g/mol. Its IUPAC name is 6-(heptylamino)-1H-1,3,5-triazine-2,4-dithione.

Molecular Properties

Compound Name6-(heptylamino)-1H-1,3,5-triazine-2,4-dithione
PubChem CID170716414
Molecular FormulaC10H18N4S2
Molecular Weight258.42 g/mol
Exact Mass258.10
IUPAC Name6-(heptylamino)-1H-1,3,5-triazine-2,4-dithione
SMILESCCCCCCCNc1nc(=S)[nH]c(=S)[nH]1
InChIInChI=1S/C10H18N4S2/c1-2-3-4-5-6-7-11-8-12-9(15)14-10(16)13-8/h2-7H2,1H3,(H3,11,12,13,14,15,16)
InChIKeyATYAUIBKGALKCX-UHFFFAOYSA-N
XLogP3.58
TPSA56.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.42
LogP ≤ 53.58
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-(heptylamino)-1H-1,3,5-triazine-2,4-dithione?
The IUPAC name of 6-(heptylamino)-1H-1,3,5-triazine-2,4-dithione (CID 170716414) is 6-(heptylamino)-1H-1,3,5-triazine-2,4-dithione.
What is the SMILES notation for 6-(heptylamino)-1H-1,3,5-triazine-2,4-dithione?
The canonical SMILES for 6-(heptylamino)-1H-1,3,5-triazine-2,4-dithione is CCCCCCCNc1nc(=S)[nH]c(=S)[nH]1.
What is the InChIKey of 6-(heptylamino)-1H-1,3,5-triazine-2,4-dithione?
The InChIKey is ATYAUIBKGALKCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N4S2/c1-2-3-4-5-6-7-11-8-12-9(15)14-10(16)13-8/h2-7H2,1H3,(H3,11,12,13,14,15,16).
What are the key properties of 6-(heptylamino)-1H-1,3,5-triazine-2,4-dithione?
6-(heptylamino)-1H-1,3,5-triazine-2,4-dithione has a molecular weight of 258.42 g/mol, XLogP of 3.58, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(heptylamino)-1H-1,3,5-triazine-2,4-dithione is sourced from PubChem (CID 170716414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).