3-(5-methyl-1,3,4-thiadiazol-2-yl)aniline

C9H9N3S — CID 16763184

IUPAC3-(5-methyl-1,3,4-thiadiazol-2-yl)aniline
SMILESCc1nnc(-c2cccc(N)c2)s1
InChIInChI=1S/C9H9N3S/c1-6-11-12-9(13-6)7-3-2-4-8(10)5-7/h2-5H,10H2,1H3
InChIKeyKGKHZNZWEOBBIP-UHFFFAOYSA-N
MW191.26 g/mol
LogP2.10
Rot. Bonds1

About 3-(5-methyl-1,3,4-thiadiazol-2-yl)aniline

3-(5-methyl-1,3,4-thiadiazol-2-yl)aniline (PubChem CID 16763184) has the molecular formula C9H9N3S and a molecular weight of 191.26 g/mol. Its IUPAC name is 3-(5-methyl-1,3,4-thiadiazol-2-yl)aniline.

Molecular Properties

Compound Name3-(5-methyl-1,3,4-thiadiazol-2-yl)aniline
PubChem CID16763184
Molecular FormulaC9H9N3S
Molecular Weight191.26 g/mol
Exact Mass191.05
IUPAC Name3-(5-methyl-1,3,4-thiadiazol-2-yl)aniline
SMILESCc1nnc(-c2cccc(N)c2)s1
InChIInChI=1S/C9H9N3S/c1-6-11-12-9(13-6)7-3-2-4-8(10)5-7/h2-5H,10H2,1H3
InChIKeyKGKHZNZWEOBBIP-UHFFFAOYSA-N
XLogP2.10
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.26
LogP ≤ 52.10
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 3-(5-methyl-1,3,4-thiadiazol-2-yl)aniline?
The IUPAC name of 3-(5-methyl-1,3,4-thiadiazol-2-yl)aniline (CID 16763184) is 3-(5-methyl-1,3,4-thiadiazol-2-yl)aniline.
What is the SMILES notation for 3-(5-methyl-1,3,4-thiadiazol-2-yl)aniline?
The canonical SMILES for 3-(5-methyl-1,3,4-thiadiazol-2-yl)aniline is Cc1nnc(-c2cccc(N)c2)s1.
What is the InChIKey of 3-(5-methyl-1,3,4-thiadiazol-2-yl)aniline?
The InChIKey is KGKHZNZWEOBBIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3S/c1-6-11-12-9(13-6)7-3-2-4-8(10)5-7/h2-5H,10H2,1H3.
What are the key properties of 3-(5-methyl-1,3,4-thiadiazol-2-yl)aniline?
3-(5-methyl-1,3,4-thiadiazol-2-yl)aniline has a molecular weight of 191.26 g/mol, XLogP of 2.10, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-methyl-1,3,4-thiadiazol-2-yl)aniline is sourced from PubChem (CID 16763184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).