UK7

3-[6-(aminomethyl)-1-(2-hydroxyethyl)-1H-indol-3-yl]benzene-1-carbothioamide

Created:2020-05-19
Last modified:  2021-04-07

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Chemical Details

Formal Charge0
Atom Count42
Chiral Atom Count0
Bond Count44
Aromatic Bond Count16
2D diagram of UK7

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Chemical Component Summary

Name3-[6-(aminomethyl)-1-(2-hydroxyethyl)-1H-indol-3-yl]benzene-1-carbothioamide
Systematic Name (OpenEye OEToolkits)3-[6-(aminomethyl)-1-(2-hydroxyethyl)indol-3-yl]benzenecarbothioamide
FormulaC18 H19 N3 O S
Molecular Weight325.428
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01C(=S)(N)c3cc(c2c1c(cc(cc1)CN)n(c2)CCO)ccc3
SMILESCACTVS3.385NCc1ccc2c(c1)n(CCO)cc2c3cccc(c3)C(N)=S
SMILESOpenEye OEToolkits2.0.7c1cc(cc(c1)C(=S)N)c2cn(c3c2ccc(c3)CN)CCO
Canonical SMILESCACTVS3.385 NCc1ccc2c(c1)n(CCO)cc2c3cccc(c3)C(N)=S
Canonical SMILESOpenEye OEToolkits2.0.7 c1cc(cc(c1)C(=S)N)c2cn(c3c2ccc(c3)CN)CCO
InChIInChI1.03 InChI=1S/C18H19N3OS/c19-10-12-4-5-15-16(11-21(6-7-22)17(15)8-12)13-2-1-3-14(9-13)18(20)23/h1-5,8-9,11,22H,6-7,10,19H2,(H2,20,23)
InChIKeyInChI1.03 CIMSFIOQZTXZEP-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 132137133
ChEMBL CHEMBL4546073