5-(4-pentylphenyl)-1,3,4-thiadiazol-2-amine

C13H17N3S — CID 3093785

IUPAC5-(4-pentylphenyl)-1,3,4-thiadiazol-2-amine
SMILESCCCCCc1ccc(-c2nnc(N)s2)cc1
InChIInChI=1S/C13H17N3S/c1-2-3-4-5-10-6-8-11(9-7-10)12-15-16-13(14)17-12/h6-9H,2-5H2,1H3,(H2,14,16)
InChIKeyLWVUAUKYRCXIKQ-UHFFFAOYSA-N
MW247.37 g/mol
LogP3.52
Rot. Bonds5

About 5-(4-pentylphenyl)-1,3,4-thiadiazol-2-amine

5-(4-pentylphenyl)-1,3,4-thiadiazol-2-amine (PubChem CID 3093785) has the molecular formula C13H17N3S and a molecular weight of 247.37 g/mol. Its IUPAC name is 5-(4-pentylphenyl)-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-(4-pentylphenyl)-1,3,4-thiadiazol-2-amine
PubChem CID3093785
Molecular FormulaC13H17N3S
Molecular Weight247.37 g/mol
Exact Mass247.11
IUPAC Name5-(4-pentylphenyl)-1,3,4-thiadiazol-2-amine
SMILESCCCCCc1ccc(-c2nnc(N)s2)cc1
InChIInChI=1S/C13H17N3S/c1-2-3-4-5-10-6-8-11(9-7-10)12-15-16-13(14)17-12/h6-9H,2-5H2,1H3,(H2,14,16)
InChIKeyLWVUAUKYRCXIKQ-UHFFFAOYSA-N
XLogP3.52
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.37
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 5-(4-pentylphenyl)-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-(4-pentylphenyl)-1,3,4-thiadiazol-2-amine (CID 3093785) is 5-(4-pentylphenyl)-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-(4-pentylphenyl)-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-(4-pentylphenyl)-1,3,4-thiadiazol-2-amine is CCCCCc1ccc(-c2nnc(N)s2)cc1.
What is the InChIKey of 5-(4-pentylphenyl)-1,3,4-thiadiazol-2-amine?
The InChIKey is LWVUAUKYRCXIKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3S/c1-2-3-4-5-10-6-8-11(9-7-10)12-15-16-13(14)17-12/h6-9H,2-5H2,1H3,(H2,14,16).
What are the key properties of 5-(4-pentylphenyl)-1,3,4-thiadiazol-2-amine?
5-(4-pentylphenyl)-1,3,4-thiadiazol-2-amine has a molecular weight of 247.37 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-pentylphenyl)-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 3093785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).