5-[(1E,3Z)-hexa-1,3,5-trienyl]-N-prop-1-en-2-yl-1,3,4-thiadiazol-2-amine

C11H13N3S — CID 59994207

IUPAC5-[(1E,3Z)-hexa-1,3,5-trienyl]-N-prop-1-en-2-yl-1,3,4-thiadiazol-2-amine
SMILESC=C/C=C\C=C\c1nnc(NC(=C)C)s1
InChIInChI=1S/C11H13N3S/c1-4-5-6-7-8-10-13-14-11(15-10)12-9(2)3/h4-8H,1-2H2,3H3,(H,12,14)/b6-5-,8-7+
InChIKeyBFSINQKPKKJHCI-IGTJQSIKSA-N
MW219.31 g/mol
LogP3.24
Rot. Bonds5

About 5-[(1E,3Z)-hexa-1,3,5-trienyl]-N-prop-1-en-2-yl-1,3,4-thiadiazol-2-amine

5-[(1E,3Z)-hexa-1,3,5-trienyl]-N-prop-1-en-2-yl-1,3,4-thiadiazol-2-amine (PubChem CID 59994207) has the molecular formula C11H13N3S and a molecular weight of 219.31 g/mol. Its IUPAC name is 5-[(1E,3Z)-hexa-1,3,5-trienyl]-N-prop-1-en-2-yl-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-[(1E,3Z)-hexa-1,3,5-trienyl]-N-prop-1-en-2-yl-1,3,4-thiadiazol-2-amine
PubChem CID59994207
Molecular FormulaC11H13N3S
Molecular Weight219.31 g/mol
Exact Mass219.08
IUPAC Name5-[(1E,3Z)-hexa-1,3,5-trienyl]-N-prop-1-en-2-yl-1,3,4-thiadiazol-2-amine
SMILESC=C/C=C\C=C\c1nnc(NC(=C)C)s1
InChIInChI=1S/C11H13N3S/c1-4-5-6-7-8-10-13-14-11(15-10)12-9(2)3/h4-8H,1-2H2,3H3,(H,12,14)/b6-5-,8-7+
InChIKeyBFSINQKPKKJHCI-IGTJQSIKSA-N
XLogP3.24
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.31
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(2E,4Z)-hepta-2,4,6-trienyl]-5-methyl-1,3,4-thiadiazol-2-amine
CID 142857292

Frequently Asked Questions

What is the IUPAC name of 5-[(1E,3Z)-hexa-1,3,5-trienyl]-N-prop-1-en-2-yl-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-[(1E,3Z)-hexa-1,3,5-trienyl]-N-prop-1-en-2-yl-1,3,4-thiadiazol-2-amine (CID 59994207) is 5-[(1E,3Z)-hexa-1,3,5-trienyl]-N-prop-1-en-2-yl-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-[(1E,3Z)-hexa-1,3,5-trienyl]-N-prop-1-en-2-yl-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-[(1E,3Z)-hexa-1,3,5-trienyl]-N-prop-1-en-2-yl-1,3,4-thiadiazol-2-amine is C=C/C=C\C=C\c1nnc(NC(=C)C)s1.
What is the InChIKey of 5-[(1E,3Z)-hexa-1,3,5-trienyl]-N-prop-1-en-2-yl-1,3,4-thiadiazol-2-amine?
The InChIKey is BFSINQKPKKJHCI-IGTJQSIKSA-N. The full InChI is InChI=1S/C11H13N3S/c1-4-5-6-7-8-10-13-14-11(15-10)12-9(2)3/h4-8H,1-2H2,3H3,(H,12,14)/b6-5-,8-7+.
What are the key properties of 5-[(1E,3Z)-hexa-1,3,5-trienyl]-N-prop-1-en-2-yl-1,3,4-thiadiazol-2-amine?
5-[(1E,3Z)-hexa-1,3,5-trienyl]-N-prop-1-en-2-yl-1,3,4-thiadiazol-2-amine has a molecular weight of 219.31 g/mol, XLogP of 3.24, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1E,3Z)-hexa-1,3,5-trienyl]-N-prop-1-en-2-yl-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 59994207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).