4,4'-Sulfonylbis(n,n-diethyl-2-isothiocyanatoaniline)

HCID 286189

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Basic information

CAS: 41016-23-3
Standard SMILES: CCN(CC)c1ccc(S(=O)(=O)c2ccc(N(CC)CC)c(N=C=S)c2)cc1N=C=S
InChIKey: FIMGKPNJVFDTLX-UHFFFAOYSA-N
Molecular formula: C22H26N4O2S3
Average molar mass: 474.7 g/mol
Monoisotopic mass: 474.12178961

Names & identifiers

Preferred name: 4,4'-Sulfonylbis(n,n-diethyl-2-isothiocyanatoaniline)
IUPAC: 4-[4-(diethylamino)-3-isothiocyanatophenyl]sulfonyl-N,N-diethyl-2-isothiocyanatoaniline

Names & synonyms

41016-23-34,4'-sulfonylbis(n,n-diethyl-2-isothiocyanatoaniline)NSC144042DTXSID30301532NSC-144042DS-0145474-(4-diethylamino-3-isothiocyanato-phenyl)sulfonyl-N,N-diethyl-2-isothiocyanato-aniline

Database identifiers

CAS: 41016-23-3
PubChem CID: 286189
DTXSID: DTXSID30301532

Properties

Computed structural properties

XLogP: 7.2
Topological polar surface area: 138 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 8
Rotatable bonds: 10
Heavy atoms: 31
Formal charge: 0
Complexity: 706

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