6-[hexyl(prop-2-enyl)amino]-1H-1,3,5-triazine-2,4-dithione

C12H20N4S2 — CID 174894415

IUPAC6-[hexyl(prop-2-enyl)amino]-1H-1,3,5-triazine-2,4-dithione
SMILESC=CCN(CCCCCC)c1nc(=S)[nH]c(=S)[nH]1
InChIInChI=1S/C12H20N4S2/c1-3-5-6-7-9-16(8-4-2)10-13-11(17)15-12(18)14-10/h4H,2-3,5-9H2,1H3,(H2,13,14,15,17,18)
InChIKeyOVFITPFHDCOOIY-UHFFFAOYSA-N
MW284.45 g/mol
LogP3.77
Rot. Bonds8

About 6-[hexyl(prop-2-enyl)amino]-1H-1,3,5-triazine-2,4-dithione

6-[hexyl(prop-2-enyl)amino]-1H-1,3,5-triazine-2,4-dithione (PubChem CID 174894415) has the molecular formula C12H20N4S2 and a molecular weight of 284.45 g/mol. Its IUPAC name is 6-[hexyl(prop-2-enyl)amino]-1H-1,3,5-triazine-2,4-dithione.

Molecular Properties

Compound Name6-[hexyl(prop-2-enyl)amino]-1H-1,3,5-triazine-2,4-dithione
PubChem CID174894415
Molecular FormulaC12H20N4S2
Molecular Weight284.45 g/mol
Exact Mass284.11
IUPAC Name6-[hexyl(prop-2-enyl)amino]-1H-1,3,5-triazine-2,4-dithione
SMILESC=CCN(CCCCCC)c1nc(=S)[nH]c(=S)[nH]1
InChIInChI=1S/C12H20N4S2/c1-3-5-6-7-9-16(8-4-2)10-13-11(17)15-12(18)14-10/h4H,2-3,5-9H2,1H3,(H2,13,14,15,17,18)
InChIKeyOVFITPFHDCOOIY-UHFFFAOYSA-N
XLogP3.77
TPSA47.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.45
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[hexyl(prop-2-enyl)amino]-1H-1,3,5-triazine-2,4-dithione?
The IUPAC name of 6-[hexyl(prop-2-enyl)amino]-1H-1,3,5-triazine-2,4-dithione (CID 174894415) is 6-[hexyl(prop-2-enyl)amino]-1H-1,3,5-triazine-2,4-dithione.
What is the SMILES notation for 6-[hexyl(prop-2-enyl)amino]-1H-1,3,5-triazine-2,4-dithione?
The canonical SMILES for 6-[hexyl(prop-2-enyl)amino]-1H-1,3,5-triazine-2,4-dithione is C=CCN(CCCCCC)c1nc(=S)[nH]c(=S)[nH]1.
What is the InChIKey of 6-[hexyl(prop-2-enyl)amino]-1H-1,3,5-triazine-2,4-dithione?
The InChIKey is OVFITPFHDCOOIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4S2/c1-3-5-6-7-9-16(8-4-2)10-13-11(17)15-12(18)14-10/h4H,2-3,5-9H2,1H3,(H2,13,14,15,17,18).
What are the key properties of 6-[hexyl(prop-2-enyl)amino]-1H-1,3,5-triazine-2,4-dithione?
6-[hexyl(prop-2-enyl)amino]-1H-1,3,5-triazine-2,4-dithione has a molecular weight of 284.45 g/mol, XLogP of 3.77, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[hexyl(prop-2-enyl)amino]-1H-1,3,5-triazine-2,4-dithione is sourced from PubChem (CID 174894415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).