3-N-cyclododecyl-5-N,5-N-bis(prop-2-enyl)-1,2,4-thiadiazole-3,5-diamine

C20H34N4S — CID 10109298

IUPAC3-N-cyclododecyl-5-N,5-N-bis(prop-2-enyl)-1,2,4-thiadiazole-3,5-diamine
SMILESC=CCN(CC=C)c1nc(NC2CCCCCCCCCCC2)ns1
InChIInChI=1S/C20H34N4S/c1-3-16-24(17-4-2)20-22-19(23-25-20)21-18-14-12-10-8-6-5-7-9-11-13-15-18/h3-4,18H,1-2,5-17H2,(H,21,23)
InChIKeyNVLPJPKIQYGSOG-UHFFFAOYSA-N
MW362.59 g/mol
LogP5.80
Rot. Bonds7

About 3-N-cyclododecyl-5-N,5-N-bis(prop-2-enyl)-1,2,4-thiadiazole-3,5-diamine

3-N-cyclododecyl-5-N,5-N-bis(prop-2-enyl)-1,2,4-thiadiazole-3,5-diamine (PubChem CID 10109298) has the molecular formula C20H34N4S and a molecular weight of 362.59 g/mol. Its IUPAC name is 3-N-cyclododecyl-5-N,5-N-bis(prop-2-enyl)-1,2,4-thiadiazole-3,5-diamine.

Molecular Properties

Compound Name3-N-cyclododecyl-5-N,5-N-bis(prop-2-enyl)-1,2,4-thiadiazole-3,5-diamine
PubChem CID10109298
Molecular FormulaC20H34N4S
Molecular Weight362.59 g/mol
Exact Mass362.25
IUPAC Name3-N-cyclododecyl-5-N,5-N-bis(prop-2-enyl)-1,2,4-thiadiazole-3,5-diamine
SMILESC=CCN(CC=C)c1nc(NC2CCCCCCCCCCC2)ns1
InChIInChI=1S/C20H34N4S/c1-3-16-24(17-4-2)20-22-19(23-25-20)21-18-14-12-10-8-6-5-7-9-11-13-15-18/h3-4,18H,1-2,5-17H2,(H,21,23)
InChIKeyNVLPJPKIQYGSOG-UHFFFAOYSA-N
XLogP5.80
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.59
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-N-cyclododecyl-5-N,5-N-bis(prop-2-enyl)-1,2,4-thiadiazole-3,5-diamine?
The IUPAC name of 3-N-cyclododecyl-5-N,5-N-bis(prop-2-enyl)-1,2,4-thiadiazole-3,5-diamine (CID 10109298) is 3-N-cyclododecyl-5-N,5-N-bis(prop-2-enyl)-1,2,4-thiadiazole-3,5-diamine.
What is the SMILES notation for 3-N-cyclododecyl-5-N,5-N-bis(prop-2-enyl)-1,2,4-thiadiazole-3,5-diamine?
The canonical SMILES for 3-N-cyclododecyl-5-N,5-N-bis(prop-2-enyl)-1,2,4-thiadiazole-3,5-diamine is C=CCN(CC=C)c1nc(NC2CCCCCCCCCCC2)ns1.
What is the InChIKey of 3-N-cyclododecyl-5-N,5-N-bis(prop-2-enyl)-1,2,4-thiadiazole-3,5-diamine?
The InChIKey is NVLPJPKIQYGSOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N4S/c1-3-16-24(17-4-2)20-22-19(23-25-20)21-18-14-12-10-8-6-5-7-9-11-13-15-18/h3-4,18H,1-2,5-17H2,(H,21,23).
What are the key properties of 3-N-cyclododecyl-5-N,5-N-bis(prop-2-enyl)-1,2,4-thiadiazole-3,5-diamine?
3-N-cyclododecyl-5-N,5-N-bis(prop-2-enyl)-1,2,4-thiadiazole-3,5-diamine has a molecular weight of 362.59 g/mol, XLogP of 5.80, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-cyclododecyl-5-N,5-N-bis(prop-2-enyl)-1,2,4-thiadiazole-3,5-diamine is sourced from PubChem (CID 10109298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).