2,6-dipentylthian-4-amine

C15H31NS — CID 67053201

IUPAC2,6-dipentylthian-4-amine
SMILESCCCCCC1CC(N)CC(CCCCC)S1
InChIInChI=1S/C15H31NS/c1-3-5-7-9-14-11-13(16)12-15(17-14)10-8-6-4-2/h13-15H,3-12,16H2,1-2H3
InChIKeyVUEJDZDBMBPSPS-UHFFFAOYSA-N
MW257.49 g/mol
LogP4.74
Rot. Bonds8

About 2,6-dipentylthian-4-amine

2,6-dipentylthian-4-amine (PubChem CID 67053201) has the molecular formula C15H31NS and a molecular weight of 257.49 g/mol. Its IUPAC name is 2,6-dipentylthian-4-amine.

Molecular Properties

Compound Name2,6-dipentylthian-4-amine
PubChem CID67053201
Molecular FormulaC15H31NS
Molecular Weight257.49 g/mol
Exact Mass257.22
IUPAC Name2,6-dipentylthian-4-amine
SMILESCCCCCC1CC(N)CC(CCCCC)S1
InChIInChI=1S/C15H31NS/c1-3-5-7-9-14-11-13(16)12-15(17-14)10-8-6-4-2/h13-15H,3-12,16H2,1-2H3
InChIKeyVUEJDZDBMBPSPS-UHFFFAOYSA-N
XLogP4.74
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.49
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,6-dipentylthian-4-amine?
The IUPAC name of 2,6-dipentylthian-4-amine (CID 67053201) is 2,6-dipentylthian-4-amine.
What is the SMILES notation for 2,6-dipentylthian-4-amine?
The canonical SMILES for 2,6-dipentylthian-4-amine is CCCCCC1CC(N)CC(CCCCC)S1.
What is the InChIKey of 2,6-dipentylthian-4-amine?
The InChIKey is VUEJDZDBMBPSPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H31NS/c1-3-5-7-9-14-11-13(16)12-15(17-14)10-8-6-4-2/h13-15H,3-12,16H2,1-2H3.
What are the key properties of 2,6-dipentylthian-4-amine?
2,6-dipentylthian-4-amine has a molecular weight of 257.49 g/mol, XLogP of 4.74, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dipentylthian-4-amine is sourced from PubChem (CID 67053201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).