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

C12H15N3OS — CID 659660

IUPAC5-(4-butoxyphenyl)-1,3,4-thiadiazol-2-amine
SMILESCCCCOc1ccc(-c2nnc(N)s2)cc1
InChIInChI=1S/C12H15N3OS/c1-2-3-8-16-10-6-4-9(5-7-10)11-14-15-12(13)17-11/h4-7H,2-3,8H2,1H3,(H2,13,15)
InChIKeyOACLVJZGKWIEAB-UHFFFAOYSA-N
MW249.34 g/mol
LogP2.97
Rot. Bonds5

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

5-(4-butoxyphenyl)-1,3,4-thiadiazol-2-amine (PubChem CID 659660) has the molecular formula C12H15N3OS and a molecular weight of 249.34 g/mol. Its IUPAC name is 5-(4-butoxyphenyl)-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-(4-butoxyphenyl)-1,3,4-thiadiazol-2-amine
PubChem CID659660
Molecular FormulaC12H15N3OS
Molecular Weight249.34 g/mol
Exact Mass249.09
IUPAC Name5-(4-butoxyphenyl)-1,3,4-thiadiazol-2-amine
SMILESCCCCOc1ccc(-c2nnc(N)s2)cc1
InChIInChI=1S/C12H15N3OS/c1-2-3-8-16-10-6-4-9(5-7-10)11-14-15-12(13)17-11/h4-7H,2-3,8H2,1H3,(H2,13,15)
InChIKeyOACLVJZGKWIEAB-UHFFFAOYSA-N
XLogP2.97
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.34
LogP ≤ 52.97
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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Frequently Asked Questions

What is the IUPAC name of 5-(4-butoxyphenyl)-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-(4-butoxyphenyl)-1,3,4-thiadiazol-2-amine (CID 659660) is 5-(4-butoxyphenyl)-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-(4-butoxyphenyl)-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-(4-butoxyphenyl)-1,3,4-thiadiazol-2-amine is CCCCOc1ccc(-c2nnc(N)s2)cc1.
What is the InChIKey of 5-(4-butoxyphenyl)-1,3,4-thiadiazol-2-amine?
The InChIKey is OACLVJZGKWIEAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3OS/c1-2-3-8-16-10-6-4-9(5-7-10)11-14-15-12(13)17-11/h4-7H,2-3,8H2,1H3,(H2,13,15).
What are the key properties of 5-(4-butoxyphenyl)-1,3,4-thiadiazol-2-amine?
5-(4-butoxyphenyl)-1,3,4-thiadiazol-2-amine has a molecular weight of 249.34 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-butoxyphenyl)-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 659660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).