4-(Dimethylamino)benzene-1-thiol

HCID 21061

Notes Reactions

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Basic information

CAS: 4946-22-9
Standard SMILES: CN(C)c1ccc(S)cc1
InChIKey: PQSBRHXGVPVYFJ-UHFFFAOYSA-N
Molecular formula: C8H11NS
Average molar mass: 153.25 g/mol
Monoisotopic mass: 153.06122053

Names & identifiers

Preferred name: 4-(Dimethylamino)benzene-1-thiol
IUPAC: 4-(dimethylamino)benzenethiol
English name: 4-(dimethylamino)thiophenol
Molecular formula: C8H11NS
Molecular weight: 153.24

Names & synonyms

4-(dimethylamino)benzenethiol4-(dimethylamino)benzene-1-thiolRefChem:515963675-537-24-(Dimethylamino)thiophenol4946-22-9p-DimethylaminobenzenethiolBenzenethiol, p-(dimethylamino)-4-Mercapto-N,N-dimethylanilineMFCD016581234-dimethylaminothiophenolBenzenethiol, 4-(dimethylamino)-

Show more names

N,N-dimethyl-4-aminothiophenol4-(Dimethylamino)benzenethiol>4-(Dimethylamino)thiophenol 4-Mercapto-N,N-dimethylaniline

4-dimethylamino-benzenethiolSCHEMBL543677SCHEMBL5436784-(dimethylamino)-benzenethiolEX-A7845WDTXSID30197795PQSBRHXGVPVYFJ-UHFFFAOYSA-NAKOS006344529

Database identifiers

CAS: 4946-22-9
PubChem CID: 21061
DTXSID: DTXSID30197795
EC Number: 675-537-2
Nikkaji: J41.342I

Properties

Computed structural properties

XLogP: 2.6
Topological polar surface area: 4.2 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 1
Heavy atoms: 10
Formal charge: 0
Complexity: 95.4

Physicochemical properties

Melting point: 28.45 °C · 28.45°C
Boiling point: 260 °C · 260°C(lit.)
Density: 1.0676 · 1.0676 (rough estimate)
refractive index: 1.55 · 1.5500 (estimate)
storage temp.: Keep in dark place,Inert atmosphere,Room temperature
form: powder to lump to clear liquid
pka: 10.14 · 10.14±0.24(Predicted)
color: White or Colorless to Yellow to Orange
InChI: 1S/C8H11NS/c1-9(2)7-3-5-8(10)6-4-7/h3-6,10H,1-2H3
InChIKey: PQSBRHXGVPVYFJ-UHFFFAOYSA-N
SMILES: CN(C)c1ccc(S)cc1
UNSPSC Code: 12352200 · 12352200
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 319 · H319
Precautionary statements: 264 · P264-P280-P305+P351+P338-P337+P313
WGK Germany: 3 · WGK 3
RTECS: 1575000 · DC1575000
HS Code: 29309090 · 29309090
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 2 · Eye Irrit. 2

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]

P264+P265, P280, P305+P351+P338, and P337+P317 (click each P-code to see the statement)

Aggregated GHS information provided per 42 reports by companies from 4 notifications to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesEye Irrit. 2 (100%)

Safety data

wgk: WGK 3
rtecs: DC1575000
hs_code: 29309090
Signal word: Warning
Symbol(GHS): GHS07
Storage Class: 11 - Combustible Solids
Hazard statements: H319
Hazard Classifications: Eye Irrit. 2
Precautionary statements: P264-P280-P305+P351+P338-P337+P313

Chemistry & industry

Applications

Uses4-(Dimethylamino)benzenethiol can be used as NTCP inhibitors to treat HBV and/or HDV infection, hepatoprotection and amelioration of hypercholesterolemia, diabetes and inhibiting cancer.