chempirical

4-Isothiocyanato-N,N-dimethylbenzenamine

C9H10N2SCAS 2131-64-8178.25 g/mol

Open in Covalent MOL file
NNS
IsothiocyanateTertiary amine

Properties

Molecular formula
C9H10N2S
Molar mass
178.25 g/mol
Exact mass
178.0565 Da
Density
1.12 g/mL
Melting point
73 °C
logP
2.49Crippen estimate
Polar surface area
15.6 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
2

Identifiers

CAS number
2131-64-8
SMILES
CN(C)c1ccc(N=C=S)cc1
InChIKey
HRDJPEMAGYHSJR-UHFFFAOYSA-N
InChI
InChI=1S/C9H10N2S/c1-11(2)9-5-3-8(4-6-9)10-7-12/h3-6H,1-2H3

Weigh it out

Type any one amount. The others follow from the molar mass and density.

Names and synonyms

9 names
  • Benzenamine, 4-isothiocyanato-N,N-dimethyl-
  • Isothiocyanic acid, p-(dimethylamino)phenyl ester
  • Aniline, p-isothiocyanato-N,N-dimethyl-
  • p-Isothiocyanato-N,N-dimethylaniline
  • p-(Dimethylamino)phenyl isothiocyanate
  • 4-(N,N-Dimethylamino)phenyl isothiocyanate
  • 4-(Dimethylamino)phenyl isothiocyanate
  • NSC 196179
  • (4-Isothiocyanatophenyl)dimethylamine

Work with 4-Isothiocyanato-N,N-dimethylbenzenamine

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

4-N,N-Dimethylaminoazobenzene-4′-isothiocyanate7612-98-889 % similar Bitoscanate4044-65-963 % similar P-Tolyl isothiocyanate622-59-355 % similar Wurster'S blue100-22-150 % similar Phenyl isothiocyanate103-72-050 % similar N,N-Dimethyl-4-nitrosoaniline138-89-650 % similar 4-Isothiocyanatobenzenamine15191-25-050 % similar 4-Fluorophenyl isothiocyanate1544-68-950 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

5,6-Dimethyl-2-benzothiazolamine29927-08-0 2-Amino-4,5,6,7-tetrahydrobenzo[B]thiophene-3-carbonitrile4651-91-6

Elsewhere

PubChem CAS Common Chemistry NIST WebBook