chempirical

2-[4-[(4-Nitrophenyl)methoxy]phenyl]ethyl carbamimidothioate methanesulfonate (1:1)

C17H21N3O6S2CAS 182004-65-5427.49 g/mol

Open in Covalent MOL file
SOOOHNHH2NSON+OO−
EtherNitroSulfideSulfonic acid

Properties

Molecular formula
C17H21N3O6S2
Molar mass
427.49 g/mol
Exact mass
427.0872 Da
logP
2.85Crippen estimate
Polar surface area
156.6 Ų
H-bond donors / acceptors
3 / 7
Rotatable bonds
7

Identifiers

CAS number
182004-65-5
SMILES
CS(=O)(=O)O.N=C(N)SCCc1ccc(OCc2ccc([N+](=O)[O-])cc2)cc1
InChIKey
WGIKEBHIKKWJLG-UHFFFAOYSA-N
InChI
InChI=1S/C16H17N3O3S.CH4O3S/c17-16(18)23-10-9-12-3-7-15(8-4-12)22-11-13-1-5-14(6-2-13)19(20)21;1-5(2,3)4/h1-8H,9-11H2,(H3,17,18);1H3,(H,2,3,4)

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

Names and synonyms

3 names
  • Carbamimidothioic acid, 2-[4-[(4-nitrophenyl)methoxy]phenyl]ethyl ester, methanesulfonate (1:1)
  • Carbamimidothioic acid, 2-[4-[(4-nitrophenyl)methoxy]phenyl]ethyl ester, monomethanesulfonate
  • KB-R 7943

Work with 2-[4-[(4-Nitrophenyl)methoxy]phenyl]ethyl carbamimidothioate methanesulfonate (1:1)

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

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

Elsewhere

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