ethyl N'-[2-(5-methoxy-2,3-dihydro-1H-indol-3-yl)ethyl]-N-prop-2-enylcarbamimidothioate

C17H25N3OS — CID 135499139

IUPACethyl N'-[2-(5-methoxy-2,3-dihydro-1H-indol-3-yl)ethyl]-N-prop-2-enylcarbamimidothioate
SMILESC=CCN/C(=N/CCC1CNc2ccc(OC)cc21)SCC
InChIInChI=1S/C17H25N3OS/c1-4-9-18-17(22-5-2)19-10-8-13-12-20-16-7-6-14(21-3)11-15(13)16/h4,6-7,11,13,20H,1,5,8-10,12H2,2-3H3,(H,18,19)
InChIKeyHYWFDMUHKKLVGX-UHFFFAOYSA-N
MW319.47 g/mol
LogP3.48
Rot. Bonds7

About ethyl N'-[2-(5-methoxy-2,3-dihydro-1H-indol-3-yl)ethyl]-N-prop-2-enylcarbamimidothioate

ethyl N'-[2-(5-methoxy-2,3-dihydro-1H-indol-3-yl)ethyl]-N-prop-2-enylcarbamimidothioate (PubChem CID 135499139) has the molecular formula C17H25N3OS and a molecular weight of 319.47 g/mol. Its IUPAC name is ethyl N'-[2-(5-methoxy-2,3-dihydro-1H-indol-3-yl)ethyl]-N-prop-2-enylcarbamimidothioate.

Molecular Properties

Compound Nameethyl N'-[2-(5-methoxy-2,3-dihydro-1H-indol-3-yl)ethyl]-N-prop-2-enylcarbamimidothioate
PubChem CID135499139
Molecular FormulaC17H25N3OS
Molecular Weight319.47 g/mol
Exact Mass319.17
IUPAC Nameethyl N'-[2-(5-methoxy-2,3-dihydro-1H-indol-3-yl)ethyl]-N-prop-2-enylcarbamimidothioate
SMILESC=CCN/C(=N/CCC1CNc2ccc(OC)cc21)SCC
InChIInChI=1S/C17H25N3OS/c1-4-9-18-17(22-5-2)19-10-8-13-12-20-16-7-6-14(21-3)11-15(13)16/h4,6-7,11,13,20H,1,5,8-10,12H2,2-3H3,(H,18,19)
InChIKeyHYWFDMUHKKLVGX-UHFFFAOYSA-N
XLogP3.48
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.47
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl N'-[2-(5-methoxy-2,3-dihydro-1H-indol-3-yl)ethyl]-N-prop-2-enylcarbamimidothioate?
The IUPAC name of ethyl N'-[2-(5-methoxy-2,3-dihydro-1H-indol-3-yl)ethyl]-N-prop-2-enylcarbamimidothioate (CID 135499139) is ethyl N'-[2-(5-methoxy-2,3-dihydro-1H-indol-3-yl)ethyl]-N-prop-2-enylcarbamimidothioate.
What is the SMILES notation for ethyl N'-[2-(5-methoxy-2,3-dihydro-1H-indol-3-yl)ethyl]-N-prop-2-enylcarbamimidothioate?
The canonical SMILES for ethyl N'-[2-(5-methoxy-2,3-dihydro-1H-indol-3-yl)ethyl]-N-prop-2-enylcarbamimidothioate is C=CCN/C(=N/CCC1CNc2ccc(OC)cc21)SCC.
What is the InChIKey of ethyl N'-[2-(5-methoxy-2,3-dihydro-1H-indol-3-yl)ethyl]-N-prop-2-enylcarbamimidothioate?
The InChIKey is HYWFDMUHKKLVGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3OS/c1-4-9-18-17(22-5-2)19-10-8-13-12-20-16-7-6-14(21-3)11-15(13)16/h4,6-7,11,13,20H,1,5,8-10,12H2,2-3H3,(H,18,19).
What are the key properties of ethyl N'-[2-(5-methoxy-2,3-dihydro-1H-indol-3-yl)ethyl]-N-prop-2-enylcarbamimidothioate?
ethyl N'-[2-(5-methoxy-2,3-dihydro-1H-indol-3-yl)ethyl]-N-prop-2-enylcarbamimidothioate has a molecular weight of 319.47 g/mol, XLogP of 3.48, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N'-[2-(5-methoxy-2,3-dihydro-1H-indol-3-yl)ethyl]-N-prop-2-enylcarbamimidothioate is sourced from PubChem (CID 135499139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).