5-butyl-1-ethyl-1,3,5-triazinane-2-thione

C9H19N3S — CID 4766769

IUPAC5-butyl-1-ethyl-1,3,5-triazinane-2-thione
SMILESCCCCN1CNC(=S)N(CC)C1
InChIInChI=1S/C9H19N3S/c1-3-5-6-11-7-10-9(13)12(4-2)8-11/h3-8H2,1-2H3,(H,10,13)
InChIKeyMQPKVYZXYDNZPI-UHFFFAOYSA-N
MW201.34 g/mol
LogP1.21
Rot. Bonds4

About 5-butyl-1-ethyl-1,3,5-triazinane-2-thione

5-butyl-1-ethyl-1,3,5-triazinane-2-thione (PubChem CID 4766769) has the molecular formula C9H19N3S and a molecular weight of 201.34 g/mol. Its IUPAC name is 5-butyl-1-ethyl-1,3,5-triazinane-2-thione.

Molecular Properties

Compound Name5-butyl-1-ethyl-1,3,5-triazinane-2-thione
PubChem CID4766769
Molecular FormulaC9H19N3S
Molecular Weight201.34 g/mol
Exact Mass201.13
IUPAC Name5-butyl-1-ethyl-1,3,5-triazinane-2-thione
SMILESCCCCN1CNC(=S)N(CC)C1
InChIInChI=1S/C9H19N3S/c1-3-5-6-11-7-10-9(13)12(4-2)8-11/h3-8H2,1-2H3,(H,10,13)
InChIKeyMQPKVYZXYDNZPI-UHFFFAOYSA-N
XLogP1.21
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.34
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 5-butyl-1-ethyl-1,3,5-triazinane-2-thione?
The IUPAC name of 5-butyl-1-ethyl-1,3,5-triazinane-2-thione (CID 4766769) is 5-butyl-1-ethyl-1,3,5-triazinane-2-thione.
What is the SMILES notation for 5-butyl-1-ethyl-1,3,5-triazinane-2-thione?
The canonical SMILES for 5-butyl-1-ethyl-1,3,5-triazinane-2-thione is CCCCN1CNC(=S)N(CC)C1.
What is the InChIKey of 5-butyl-1-ethyl-1,3,5-triazinane-2-thione?
The InChIKey is MQPKVYZXYDNZPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19N3S/c1-3-5-6-11-7-10-9(13)12(4-2)8-11/h3-8H2,1-2H3,(H,10,13).
What are the key properties of 5-butyl-1-ethyl-1,3,5-triazinane-2-thione?
5-butyl-1-ethyl-1,3,5-triazinane-2-thione has a molecular weight of 201.34 g/mol, XLogP of 1.21, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-1-ethyl-1,3,5-triazinane-2-thione is sourced from PubChem (CID 4766769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).