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

C15H13N3S — CID 13107858

IUPAC2-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]aniline
SMILESCc1ccc(-c2nnc(-c3ccccc3N)s2)cc1
InChIInChI=1S/C15H13N3S/c1-10-6-8-11(9-7-10)14-17-18-15(19-14)12-4-2-3-5-13(12)16/h2-9H,16H2,1H3
InChIKeyJTLAJQYGWUITTM-UHFFFAOYSA-N
MW267.36 g/mol
LogP3.76
Rot. Bonds2

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

2-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]aniline (PubChem CID 13107858) has the molecular formula C15H13N3S and a molecular weight of 267.36 g/mol. Its IUPAC name is 2-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]aniline.

Molecular Properties

Compound Name2-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]aniline
PubChem CID13107858
Molecular FormulaC15H13N3S
Molecular Weight267.36 g/mol
Exact Mass267.08
IUPAC Name2-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]aniline
SMILESCc1ccc(-c2nnc(-c3ccccc3N)s2)cc1
InChIInChI=1S/C15H13N3S/c1-10-6-8-11(9-7-10)14-17-18-15(19-14)12-4-2-3-5-13(12)16/h2-9H,16H2,1H3
InChIKeyJTLAJQYGWUITTM-UHFFFAOYSA-N
XLogP3.76
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.36
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]aniline?
The IUPAC name of 2-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]aniline (CID 13107858) is 2-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]aniline.
What is the SMILES notation for 2-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]aniline?
The canonical SMILES for 2-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]aniline is Cc1ccc(-c2nnc(-c3ccccc3N)s2)cc1.
What is the InChIKey of 2-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]aniline?
The InChIKey is JTLAJQYGWUITTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3S/c1-10-6-8-11(9-7-10)14-17-18-15(19-14)12-4-2-3-5-13(12)16/h2-9H,16H2,1H3.
What are the key properties of 2-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]aniline?
2-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]aniline has a molecular weight of 267.36 g/mol, XLogP of 3.76, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]aniline is sourced from PubChem (CID 13107858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).