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

C12H15N3S — CID 82475665

IUPAC2-methyl-5-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]aniline
SMILESCc1nnc(CCc2ccc(C)c(N)c2)s1
InChIInChI=1S/C12H15N3S/c1-8-3-4-10(7-11(8)13)5-6-12-15-14-9(2)16-12/h3-4,7H,5-6,13H2,1-2H3
InChIKeyAQOYDZZSCAEIMS-UHFFFAOYSA-N
MW233.34 g/mol
LogP2.52
Rot. Bonds3

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

2-methyl-5-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]aniline (PubChem CID 82475665) has the molecular formula C12H15N3S and a molecular weight of 233.34 g/mol. Its IUPAC name is 2-methyl-5-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]aniline.

Molecular Properties

Compound Name2-methyl-5-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]aniline
PubChem CID82475665
Molecular FormulaC12H15N3S
Molecular Weight233.34 g/mol
Exact Mass233.10
IUPAC Name2-methyl-5-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]aniline
SMILESCc1nnc(CCc2ccc(C)c(N)c2)s1
InChIInChI=1S/C12H15N3S/c1-8-3-4-10(7-11(8)13)5-6-12-15-14-9(2)16-12/h3-4,7H,5-6,13H2,1-2H3
InChIKeyAQOYDZZSCAEIMS-UHFFFAOYSA-N
XLogP2.52
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.34
LogP ≤ 52.52
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-methyl-5-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]aniline?
The IUPAC name of 2-methyl-5-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]aniline (CID 82475665) is 2-methyl-5-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]aniline.
What is the SMILES notation for 2-methyl-5-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]aniline?
The canonical SMILES for 2-methyl-5-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]aniline is Cc1nnc(CCc2ccc(C)c(N)c2)s1.
What is the InChIKey of 2-methyl-5-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]aniline?
The InChIKey is AQOYDZZSCAEIMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3S/c1-8-3-4-10(7-11(8)13)5-6-12-15-14-9(2)16-12/h3-4,7H,5-6,13H2,1-2H3.
What are the key properties of 2-methyl-5-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]aniline?
2-methyl-5-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]aniline has a molecular weight of 233.34 g/mol, XLogP of 2.52, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]aniline is sourced from PubChem (CID 82475665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).