3-N-decyl-5-N,5-N-bis(2-ethylhexyl)-1,2,4-thiadiazole-3,5-diamine

C28H56N4S — CID 10184346

IUPAC3-N-decyl-5-N,5-N-bis(2-ethylhexyl)-1,2,4-thiadiazole-3,5-diamine
SMILESCCCCCCCCCCNc1nsc(N(CC(CC)CCCC)CC(CC)CCCC)n1
InChIInChI=1S/C28H56N4S/c1-6-11-14-15-16-17-18-19-22-29-27-30-28(33-31-27)32(23-25(9-4)20-12-7-2)24-26(10-5)21-13-8-3/h25-26H,6-24H2,1-5H3,(H,29,31)
InChIKeyXOENGTDQTWHGEQ-UHFFFAOYSA-N
MW480.85 g/mol
LogP9.33
Rot. Bonds23

About 3-N-decyl-5-N,5-N-bis(2-ethylhexyl)-1,2,4-thiadiazole-3,5-diamine

3-N-decyl-5-N,5-N-bis(2-ethylhexyl)-1,2,4-thiadiazole-3,5-diamine (PubChem CID 10184346) has the molecular formula C28H56N4S and a molecular weight of 480.85 g/mol. Its IUPAC name is 3-N-decyl-5-N,5-N-bis(2-ethylhexyl)-1,2,4-thiadiazole-3,5-diamine.

Molecular Properties

Compound Name3-N-decyl-5-N,5-N-bis(2-ethylhexyl)-1,2,4-thiadiazole-3,5-diamine
PubChem CID10184346
Molecular FormulaC28H56N4S
Molecular Weight480.85 g/mol
Exact Mass480.42
IUPAC Name3-N-decyl-5-N,5-N-bis(2-ethylhexyl)-1,2,4-thiadiazole-3,5-diamine
SMILESCCCCCCCCCCNc1nsc(N(CC(CC)CCCC)CC(CC)CCCC)n1
InChIInChI=1S/C28H56N4S/c1-6-11-14-15-16-17-18-19-22-29-27-30-28(33-31-27)32(23-25(9-4)20-12-7-2)24-26(10-5)21-13-8-3/h25-26H,6-24H2,1-5H3,(H,29,31)
InChIKeyXOENGTDQTWHGEQ-UHFFFAOYSA-N
XLogP9.33
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds23
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.85
LogP ≤ 59.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-N-decyl-5-N,5-N-bis(2-ethylhexyl)-1,2,4-thiadiazole-3,5-diamine?
The IUPAC name of 3-N-decyl-5-N,5-N-bis(2-ethylhexyl)-1,2,4-thiadiazole-3,5-diamine (CID 10184346) is 3-N-decyl-5-N,5-N-bis(2-ethylhexyl)-1,2,4-thiadiazole-3,5-diamine.
What is the SMILES notation for 3-N-decyl-5-N,5-N-bis(2-ethylhexyl)-1,2,4-thiadiazole-3,5-diamine?
The canonical SMILES for 3-N-decyl-5-N,5-N-bis(2-ethylhexyl)-1,2,4-thiadiazole-3,5-diamine is CCCCCCCCCCNc1nsc(N(CC(CC)CCCC)CC(CC)CCCC)n1.
What is the InChIKey of 3-N-decyl-5-N,5-N-bis(2-ethylhexyl)-1,2,4-thiadiazole-3,5-diamine?
The InChIKey is XOENGTDQTWHGEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H56N4S/c1-6-11-14-15-16-17-18-19-22-29-27-30-28(33-31-27)32(23-25(9-4)20-12-7-2)24-26(10-5)21-13-8-3/h25-26H,6-24H2,1-5H3,(H,29,31).
What are the key properties of 3-N-decyl-5-N,5-N-bis(2-ethylhexyl)-1,2,4-thiadiazole-3,5-diamine?
3-N-decyl-5-N,5-N-bis(2-ethylhexyl)-1,2,4-thiadiazole-3,5-diamine has a molecular weight of 480.85 g/mol, XLogP of 9.33, 23 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-decyl-5-N,5-N-bis(2-ethylhexyl)-1,2,4-thiadiazole-3,5-diamine is sourced from PubChem (CID 10184346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).