chempirical

Cyc-116

C18H20N6OSCAS 693228-63-6368.46 g/mol

Open in Covalent MOL file
SNH2NNNHNNO
EtherPrimary amineSecondary amineTertiary amine

Properties

Molecular formula
C18H20N6OS
Molar mass
368.46 g/mol
Exact mass
368.1419 Da
logP
3.07Crippen estimate
Polar surface area
89.2 Ų
H-bond donors / acceptors
2 / 8
Rotatable bonds
4

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
693228-63-6
SMILES
CC1=C(SC(=N1)N)C2=NC(=NC=C2)NC3=CC=C(C=C3)N4CCOCC4
InChIKey
GPSZYOIFQZPWEJ-UHFFFAOYSA-N
InChI
InChI=1S/C18H20N6OS/c1-12-16(26-17(19)21-12)15-6-7-20-18(23-15)22-13-2-4-14(5-3-13)24-8-10-25-11-9-24/h2-7H,8-11H2,1H3,(H2,19,21)(H,20,22,23)

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Work with Cyc-116

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

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

Elsewhere

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