N-[[5-(chloromethyl)-1,3,4-thiadiazol-2-yl]methyl]-2,6-dimethylaniline

C12H14ClN3S — CID 23462298

IUPACN-[[5-(chloromethyl)-1,3,4-thiadiazol-2-yl]methyl]-2,6-dimethylaniline
SMILESCc1cccc(C)c1NCc1nnc(CCl)s1
InChIInChI=1S/C12H14ClN3S/c1-8-4-3-5-9(2)12(8)14-7-11-16-15-10(6-13)17-11/h3-5,14H,6-7H2,1-2H3
InChIKeyMKYWVXPBJBVTEM-UHFFFAOYSA-N
MW267.79 g/mol
LogP3.51
Rot. Bonds4

About N-[[5-(chloromethyl)-1,3,4-thiadiazol-2-yl]methyl]-2,6-dimethylaniline

N-[[5-(chloromethyl)-1,3,4-thiadiazol-2-yl]methyl]-2,6-dimethylaniline (PubChem CID 23462298) has the molecular formula C12H14ClN3S and a molecular weight of 267.79 g/mol. Its IUPAC name is N-[[5-(chloromethyl)-1,3,4-thiadiazol-2-yl]methyl]-2,6-dimethylaniline.

Molecular Properties

Compound NameN-[[5-(chloromethyl)-1,3,4-thiadiazol-2-yl]methyl]-2,6-dimethylaniline
PubChem CID23462298
Molecular FormulaC12H14ClN3S
Molecular Weight267.79 g/mol
Exact Mass267.06
IUPAC NameN-[[5-(chloromethyl)-1,3,4-thiadiazol-2-yl]methyl]-2,6-dimethylaniline
SMILESCc1cccc(C)c1NCc1nnc(CCl)s1
InChIInChI=1S/C12H14ClN3S/c1-8-4-3-5-9(2)12(8)14-7-11-16-15-10(6-13)17-11/h3-5,14H,6-7H2,1-2H3
InChIKeyMKYWVXPBJBVTEM-UHFFFAOYSA-N
XLogP3.51
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.79
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,6-dimethyl-N-(1,3-thiazol-2-ylmethyl)aniline
CID 79017119
5-[(2-ethyl-6-methylanilino)methyl]-N,N-dimethyl-1,3,4-thiadiazol-2-amine
CID 23462182
2-ethyl-N-[(5-methoxy-1,3,4-thiadiazol-2-yl)methyl]-6-methylaniline
CID 23462300
2,6-dimethyl-N-[(3-methylthiophen-2-yl)methyl]aniline
CID 115749452
N,N'-bis(2,6-dimethylphenyl)methanediamine
CID 21130207
2-bromo-6-tert-butyl-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]aniline
CID 23462229
2-[(2,6-dimethylanilino)methyl]phenol
CID 4863460
2-chloro-6-methyl-N-(thiadiazol-4-ylmethyl)aniline
CID 66251310
2-chloro-6-methyl-N-[(5-methylthiophen-2-yl)methyl]aniline
CID 66253218
N,N'-bis(2,6-dimethylphenyl)butane-1,4-diamine
CID 10982540
2-tert-butyl-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-6-methylaniline
CID 168583607
2,6-dimethyl-N-(1,2-oxazol-4-ylmethyl)aniline
CID 61221864

Frequently Asked Questions

What is the IUPAC name of N-[[5-(chloromethyl)-1,3,4-thiadiazol-2-yl]methyl]-2,6-dimethylaniline?
The IUPAC name of N-[[5-(chloromethyl)-1,3,4-thiadiazol-2-yl]methyl]-2,6-dimethylaniline (CID 23462298) is N-[[5-(chloromethyl)-1,3,4-thiadiazol-2-yl]methyl]-2,6-dimethylaniline.
What is the SMILES notation for N-[[5-(chloromethyl)-1,3,4-thiadiazol-2-yl]methyl]-2,6-dimethylaniline?
The canonical SMILES for N-[[5-(chloromethyl)-1,3,4-thiadiazol-2-yl]methyl]-2,6-dimethylaniline is Cc1cccc(C)c1NCc1nnc(CCl)s1.
What is the InChIKey of N-[[5-(chloromethyl)-1,3,4-thiadiazol-2-yl]methyl]-2,6-dimethylaniline?
The InChIKey is MKYWVXPBJBVTEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3S/c1-8-4-3-5-9(2)12(8)14-7-11-16-15-10(6-13)17-11/h3-5,14H,6-7H2,1-2H3.
What are the key properties of N-[[5-(chloromethyl)-1,3,4-thiadiazol-2-yl]methyl]-2,6-dimethylaniline?
N-[[5-(chloromethyl)-1,3,4-thiadiazol-2-yl]methyl]-2,6-dimethylaniline has a molecular weight of 267.79 g/mol, XLogP of 3.51, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(chloromethyl)-1,3,4-thiadiazol-2-yl]methyl]-2,6-dimethylaniline is sourced from PubChem (CID 23462298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).