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

C13H15N3S — CID 167186899

IUPAC3-[3-methyl-1-(1,3,4-thiadiazol-2-yl)cyclobutyl]aniline
SMILESCC1CC(c2cccc(N)c2)(c2nncs2)C1
InChIInChI=1S/C13H15N3S/c1-9-6-13(7-9,12-16-15-8-17-12)10-3-2-4-11(14)5-10/h2-5,8-9H,6-7,14H2,1H3
InChIKeyLUQXAXGRIZXKCA-UHFFFAOYSA-N
MW245.35 g/mol
LogP2.84
Rot. Bonds2

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

3-[3-methyl-1-(1,3,4-thiadiazol-2-yl)cyclobutyl]aniline (PubChem CID 167186899) has the molecular formula C13H15N3S and a molecular weight of 245.35 g/mol. Its IUPAC name is 3-[3-methyl-1-(1,3,4-thiadiazol-2-yl)cyclobutyl]aniline.

Molecular Properties

Compound Name3-[3-methyl-1-(1,3,4-thiadiazol-2-yl)cyclobutyl]aniline
PubChem CID167186899
Molecular FormulaC13H15N3S
Molecular Weight245.35 g/mol
Exact Mass245.10
IUPAC Name3-[3-methyl-1-(1,3,4-thiadiazol-2-yl)cyclobutyl]aniline
SMILESCC1CC(c2cccc(N)c2)(c2nncs2)C1
InChIInChI=1S/C13H15N3S/c1-9-6-13(7-9,12-16-15-8-17-12)10-3-2-4-11(14)5-10/h2-5,8-9H,6-7,14H2,1H3
InChIKeyLUQXAXGRIZXKCA-UHFFFAOYSA-N
XLogP2.84
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.35
LogP ≤ 52.84
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-[3-methyl-1-(1,3,4-thiadiazol-2-yl)cyclobutyl]aniline?
The IUPAC name of 3-[3-methyl-1-(1,3,4-thiadiazol-2-yl)cyclobutyl]aniline (CID 167186899) is 3-[3-methyl-1-(1,3,4-thiadiazol-2-yl)cyclobutyl]aniline.
What is the SMILES notation for 3-[3-methyl-1-(1,3,4-thiadiazol-2-yl)cyclobutyl]aniline?
The canonical SMILES for 3-[3-methyl-1-(1,3,4-thiadiazol-2-yl)cyclobutyl]aniline is CC1CC(c2cccc(N)c2)(c2nncs2)C1.
What is the InChIKey of 3-[3-methyl-1-(1,3,4-thiadiazol-2-yl)cyclobutyl]aniline?
The InChIKey is LUQXAXGRIZXKCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3S/c1-9-6-13(7-9,12-16-15-8-17-12)10-3-2-4-11(14)5-10/h2-5,8-9H,6-7,14H2,1H3.
What are the key properties of 3-[3-methyl-1-(1,3,4-thiadiazol-2-yl)cyclobutyl]aniline?
3-[3-methyl-1-(1,3,4-thiadiazol-2-yl)cyclobutyl]aniline has a molecular weight of 245.35 g/mol, XLogP of 2.84, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-methyl-1-(1,3,4-thiadiazol-2-yl)cyclobutyl]aniline is sourced from PubChem (CID 167186899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).