chempirical

Phenylbiguanide

C8H11N5CAS 102-02-3177.21 g/mol

Open in Covalent MOL file
NHH2NNHHNHN
Guanidine

Properties

Molecular formula
C8H11N5
Molar mass
177.21 g/mol
Exact mass
177.1014 Da
Melting point
143 °C
logP
0.52Crippen estimate
Polar surface area
97.8 Ų
H-bond donors / acceptors
5 / 2
Rotatable bonds
1

Identifiers

CAS number
102-02-3
SMILES
N=C(N)NC(=N)Nc1ccccc1
InChIKey
CUQCMXFWIMOWRP-UHFFFAOYSA-N
InChI
InChI=1S/C8H11N5/c9-7(10)13-8(11)12-6-4-2-1-3-5-6/h1-5H,(H6,9,10,11,12,13)

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Names and synonyms

10 names
  • Imidodicarbonimidic diamide, N-phenyl-
  • Biguanide, 1-phenyl-
  • N-Phenylimidodicarbonimidic diamide
  • 1-Phenylbiguanide
  • N-Phenyl-N′-guanylguanidine
  • N-Phenylbiguanide
  • N1-Phenylbiguanide
  • PBG
  • 1-(Diaminomethylidene)-2-phenylguanidine
  • 1-Carbamimidamido-N-phenylmethanimidamide

Work with Phenylbiguanide

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

Diphenylguanidine102-06-763 % similar 1-(4-Fluorophenyl)biguanidine hydrochloride16018-83-061 % similar 1-(p-Chlorophenyl)biguanide monohydrochloride4022-81-561 % similar N-m-Chlorophenylbiguanide hydrochloride2113-05-561 % similar O-Tolylbiguanide93-69-658 % similar Phenformin114-86-356 % similar 1-(o-Chlorophenyl)biguanide monohydrochloride19579-44-354 % similar Phenylguanidine bicarbonate6685-76-353 % similar

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

Same formula

1-Ethyl-3-methylimidazolium dicyanamide370865-89-7

Elsewhere

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