2,6-dimethyl-N-[[5-(trichloromethyl)-1,3,4-thiadiazol-2-yl]methyl]aniline

C12H12Cl3N3S — CID 23462186

IUPAC2,6-dimethyl-N-[[5-(trichloromethyl)-1,3,4-thiadiazol-2-yl]methyl]aniline
SMILESCc1cccc(C)c1NCc1nnc(C(Cl)(Cl)Cl)s1
InChIInChI=1S/C12H12Cl3N3S/c1-7-4-3-5-8(2)10(7)16-6-9-17-18-11(19-9)12(13,14)15/h3-5,16H,6H2,1-2H3
InChIKeyBGDAKMBENMLYTL-UHFFFAOYSA-N
MW336.68 g/mol
LogP4.59
Rot. Bonds3

About 2,6-dimethyl-N-[[5-(trichloromethyl)-1,3,4-thiadiazol-2-yl]methyl]aniline

2,6-dimethyl-N-[[5-(trichloromethyl)-1,3,4-thiadiazol-2-yl]methyl]aniline (PubChem CID 23462186) has the molecular formula C12H12Cl3N3S and a molecular weight of 336.68 g/mol. Its IUPAC name is 2,6-dimethyl-N-[[5-(trichloromethyl)-1,3,4-thiadiazol-2-yl]methyl]aniline.

Molecular Properties

Compound Name2,6-dimethyl-N-[[5-(trichloromethyl)-1,3,4-thiadiazol-2-yl]methyl]aniline
PubChem CID23462186
Molecular FormulaC12H12Cl3N3S
Molecular Weight336.68 g/mol
Exact Mass334.98
IUPAC Name2,6-dimethyl-N-[[5-(trichloromethyl)-1,3,4-thiadiazol-2-yl]methyl]aniline
SMILESCc1cccc(C)c1NCc1nnc(C(Cl)(Cl)Cl)s1
InChIInChI=1S/C12H12Cl3N3S/c1-7-4-3-5-8(2)10(7)16-6-9-17-18-11(19-9)12(13,14)15/h3-5,16H,6H2,1-2H3
InChIKeyBGDAKMBENMLYTL-UHFFFAOYSA-N
XLogP4.59
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.68
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyl-N-[[5-(trichloromethyl)-1,3,4-thiadiazol-2-yl]methyl]aniline?
The IUPAC name of 2,6-dimethyl-N-[[5-(trichloromethyl)-1,3,4-thiadiazol-2-yl]methyl]aniline (CID 23462186) is 2,6-dimethyl-N-[[5-(trichloromethyl)-1,3,4-thiadiazol-2-yl]methyl]aniline.
What is the SMILES notation for 2,6-dimethyl-N-[[5-(trichloromethyl)-1,3,4-thiadiazol-2-yl]methyl]aniline?
The canonical SMILES for 2,6-dimethyl-N-[[5-(trichloromethyl)-1,3,4-thiadiazol-2-yl]methyl]aniline is Cc1cccc(C)c1NCc1nnc(C(Cl)(Cl)Cl)s1.
What is the InChIKey of 2,6-dimethyl-N-[[5-(trichloromethyl)-1,3,4-thiadiazol-2-yl]methyl]aniline?
The InChIKey is BGDAKMBENMLYTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Cl3N3S/c1-7-4-3-5-8(2)10(7)16-6-9-17-18-11(19-9)12(13,14)15/h3-5,16H,6H2,1-2H3.
What are the key properties of 2,6-dimethyl-N-[[5-(trichloromethyl)-1,3,4-thiadiazol-2-yl]methyl]aniline?
2,6-dimethyl-N-[[5-(trichloromethyl)-1,3,4-thiadiazol-2-yl]methyl]aniline has a molecular weight of 336.68 g/mol, XLogP of 4.59, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-N-[[5-(trichloromethyl)-1,3,4-thiadiazol-2-yl]methyl]aniline is sourced from PubChem (CID 23462186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).