chempirical

2-(2-(4-(4-Nitrobenzyloxy)phenyl)ethyl)isothiourea methanesulfonate

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

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

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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Names and synonyms

4 names
  • 2-[4-[(4-Nitrophenyl)methoxy]phenyl]ethyl carbamimidothioate methanesulfonate (1:1)
  • 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-(2-(4-(4-Nitrobenzyloxy)phenyl)ethyl)isothiourea methanesulfonate

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

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Methanesulfonic acid75-75-2Free acid Dihydroergotamine mesylate6190-39-2Salt Doxazosin mesylate77883-43-3Salt Deferoxamine mesylate138-14-7Salt Benztropine mesylate132-17-2Salt Bromocriptine mesylate22260-51-1Salt Tricaine methanesulfonate886-86-2Salt Almitrine bismesylate29608-49-9Salt Gabexate mesilate56974-61-9Salt Imatinib mesylate220127-57-1Salt Pergolide mesylate66104-23-2Salt Phentolamine methanesulfonate65-28-1Salt

Similar compounds

4-(4-Nitrobenzyloxy)benzaldehyde67565-48-444 % similar (4-Nitrophenoxy)acetic acid1798-11-439 % similar N-Methyl-4-nitro-N-[2-(4-nitrophenoxy)ethyl]benzeneethanamine115287-37-138 % similar P-Nitrophenetole100-29-837 % similar p-Nitrobenzylacetate619-90-937 % similar 2-(4-Nitrophenoxy)ethanol16365-27-836 % similar O-(p-Nitrobenzyl)hydroxylamine hydrochloride2086-26-235 % similar 2-((4-Nitrophenoxy)methyl)oxirane5255-75-435 % similar

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

Elsewhere

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