2-[5-(4-tert-butylphenyl)-1,3,4-thiadiazol-2-yl]aniline

C18H19N3S — CID 177007472

IUPAC2-[5-(4-tert-butylphenyl)-1,3,4-thiadiazol-2-yl]aniline
SMILESCC(C)(C)c1ccc(-c2nnc(-c3ccccc3N)s2)cc1
InChIInChI=1S/C18H19N3S/c1-18(2,3)13-10-8-12(9-11-13)16-20-21-17(22-16)14-6-4-5-7-15(14)19/h4-11H,19H2,1-3H3
InChIKeyDJGQGAYQXXJVMZ-UHFFFAOYSA-N
MW309.44 g/mol
LogP4.75
Rot. Bonds2

About 2-[5-(4-tert-butylphenyl)-1,3,4-thiadiazol-2-yl]aniline

2-[5-(4-tert-butylphenyl)-1,3,4-thiadiazol-2-yl]aniline (PubChem CID 177007472) has the molecular formula C18H19N3S and a molecular weight of 309.44 g/mol. Its IUPAC name is 2-[5-(4-tert-butylphenyl)-1,3,4-thiadiazol-2-yl]aniline.

Molecular Properties

Compound Name2-[5-(4-tert-butylphenyl)-1,3,4-thiadiazol-2-yl]aniline
PubChem CID177007472
Molecular FormulaC18H19N3S
Molecular Weight309.44 g/mol
Exact Mass309.13
IUPAC Name2-[5-(4-tert-butylphenyl)-1,3,4-thiadiazol-2-yl]aniline
SMILESCC(C)(C)c1ccc(-c2nnc(-c3ccccc3N)s2)cc1
InChIInChI=1S/C18H19N3S/c1-18(2,3)13-10-8-12(9-11-13)16-20-21-17(22-16)14-6-4-5-7-15(14)19/h4-11H,19H2,1-3H3
InChIKeyDJGQGAYQXXJVMZ-UHFFFAOYSA-N
XLogP4.75
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.44
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[5-(4-tert-butylphenyl)-1,3,4-thiadiazol-2-yl]aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-tert-butylphenyl)-1,3,4-thiadiazol-2-yl]aniline?
The IUPAC name of 2-[5-(4-tert-butylphenyl)-1,3,4-thiadiazol-2-yl]aniline (CID 177007472) is 2-[5-(4-tert-butylphenyl)-1,3,4-thiadiazol-2-yl]aniline.
What is the SMILES notation for 2-[5-(4-tert-butylphenyl)-1,3,4-thiadiazol-2-yl]aniline?
The canonical SMILES for 2-[5-(4-tert-butylphenyl)-1,3,4-thiadiazol-2-yl]aniline is CC(C)(C)c1ccc(-c2nnc(-c3ccccc3N)s2)cc1.
What is the InChIKey of 2-[5-(4-tert-butylphenyl)-1,3,4-thiadiazol-2-yl]aniline?
The InChIKey is DJGQGAYQXXJVMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3S/c1-18(2,3)13-10-8-12(9-11-13)16-20-21-17(22-16)14-6-4-5-7-15(14)19/h4-11H,19H2,1-3H3.
What are the key properties of 2-[5-(4-tert-butylphenyl)-1,3,4-thiadiazol-2-yl]aniline?
2-[5-(4-tert-butylphenyl)-1,3,4-thiadiazol-2-yl]aniline has a molecular weight of 309.44 g/mol, XLogP of 4.75, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-tert-butylphenyl)-1,3,4-thiadiazol-2-yl]aniline is sourced from PubChem (CID 177007472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).