5-N-butyl-3-N-cyclododecyl-5-N-ethyl-1,2,4-thiadiazole-3,5-diamine

C20H38N4S — CID 10133530

IUPAC5-N-butyl-3-N-cyclododecyl-5-N-ethyl-1,2,4-thiadiazole-3,5-diamine
SMILESCCCCN(CC)c1nc(NC2CCCCCCCCCCC2)ns1
InChIInChI=1S/C20H38N4S/c1-3-5-17-24(4-2)20-22-19(23-25-20)21-18-15-13-11-9-7-6-8-10-12-14-16-18/h18H,3-17H2,1-2H3,(H,21,23)
InChIKeyJWOLOOHEWSJBKI-UHFFFAOYSA-N
MW366.62 g/mol
LogP6.25
Rot. Bonds7

About 5-N-butyl-3-N-cyclododecyl-5-N-ethyl-1,2,4-thiadiazole-3,5-diamine

5-N-butyl-3-N-cyclododecyl-5-N-ethyl-1,2,4-thiadiazole-3,5-diamine (PubChem CID 10133530) has the molecular formula C20H38N4S and a molecular weight of 366.62 g/mol. Its IUPAC name is 5-N-butyl-3-N-cyclododecyl-5-N-ethyl-1,2,4-thiadiazole-3,5-diamine.

Molecular Properties

Compound Name5-N-butyl-3-N-cyclododecyl-5-N-ethyl-1,2,4-thiadiazole-3,5-diamine
PubChem CID10133530
Molecular FormulaC20H38N4S
Molecular Weight366.62 g/mol
Exact Mass366.28
IUPAC Name5-N-butyl-3-N-cyclododecyl-5-N-ethyl-1,2,4-thiadiazole-3,5-diamine
SMILESCCCCN(CC)c1nc(NC2CCCCCCCCCCC2)ns1
InChIInChI=1S/C20H38N4S/c1-3-5-17-24(4-2)20-22-19(23-25-20)21-18-15-13-11-9-7-6-8-10-12-14-16-18/h18H,3-17H2,1-2H3,(H,21,23)
InChIKeyJWOLOOHEWSJBKI-UHFFFAOYSA-N
XLogP6.25
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.62
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-N-butyl-3-N-cyclododecyl-5-N-ethyl-1,2,4-thiadiazole-3,5-diamine?
The IUPAC name of 5-N-butyl-3-N-cyclododecyl-5-N-ethyl-1,2,4-thiadiazole-3,5-diamine (CID 10133530) is 5-N-butyl-3-N-cyclododecyl-5-N-ethyl-1,2,4-thiadiazole-3,5-diamine.
What is the SMILES notation for 5-N-butyl-3-N-cyclododecyl-5-N-ethyl-1,2,4-thiadiazole-3,5-diamine?
The canonical SMILES for 5-N-butyl-3-N-cyclododecyl-5-N-ethyl-1,2,4-thiadiazole-3,5-diamine is CCCCN(CC)c1nc(NC2CCCCCCCCCCC2)ns1.
What is the InChIKey of 5-N-butyl-3-N-cyclododecyl-5-N-ethyl-1,2,4-thiadiazole-3,5-diamine?
The InChIKey is JWOLOOHEWSJBKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38N4S/c1-3-5-17-24(4-2)20-22-19(23-25-20)21-18-15-13-11-9-7-6-8-10-12-14-16-18/h18H,3-17H2,1-2H3,(H,21,23).
What are the key properties of 5-N-butyl-3-N-cyclododecyl-5-N-ethyl-1,2,4-thiadiazole-3,5-diamine?
5-N-butyl-3-N-cyclododecyl-5-N-ethyl-1,2,4-thiadiazole-3,5-diamine has a molecular weight of 366.62 g/mol, XLogP of 6.25, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-butyl-3-N-cyclododecyl-5-N-ethyl-1,2,4-thiadiazole-3,5-diamine is sourced from PubChem (CID 10133530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).