[cyano-(6-ethoxy-7-methoxy-3-methyl-3,4-dihydro-2H-isoquinolin-1-ylidene)methyl] carbamimidothioate

C16H20N4O2S — CID 70089972

IUPAC[cyano-(6-ethoxy-7-methoxy-3-methyl-3,4-dihydro-2H-isoquinolin-1-ylidene)methyl] carbamimidothioate
SMILES[H]/N=C(\N)SC(C#N)=C1NC(C)Cc2cc(OCC)c(OC)cc21
InChIInChI=1S/C16H20N4O2S/c1-4-22-13-6-10-5-9(2)20-15(11(10)7-12(13)21-3)14(8-17)23-16(18)19/h6-7,9,20H,4-5H2,1-3H3,(H3,18,19)
InChIKeyVTTSDAQWWVUZRC-UHFFFAOYSA-N
MW332.43 g/mol
LogP2.45
Rot. Bonds4

About [cyano-(6-ethoxy-7-methoxy-3-methyl-3,4-dihydro-2H-isoquinolin-1-ylidene)methyl] carbamimidothioate

[cyano-(6-ethoxy-7-methoxy-3-methyl-3,4-dihydro-2H-isoquinolin-1-ylidene)methyl] carbamimidothioate (PubChem CID 70089972) has the molecular formula C16H20N4O2S and a molecular weight of 332.43 g/mol. Its IUPAC name is [cyano-(6-ethoxy-7-methoxy-3-methyl-3,4-dihydro-2H-isoquinolin-1-ylidene)methyl] carbamimidothioate.

Molecular Properties

Compound Name[cyano-(6-ethoxy-7-methoxy-3-methyl-3,4-dihydro-2H-isoquinolin-1-ylidene)methyl] carbamimidothioate
PubChem CID70089972
Molecular FormulaC16H20N4O2S
Molecular Weight332.43 g/mol
Exact Mass332.13
IUPAC Name[cyano-(6-ethoxy-7-methoxy-3-methyl-3,4-dihydro-2H-isoquinolin-1-ylidene)methyl] carbamimidothioate
SMILES[H]/N=C(\N)SC(C#N)=C1NC(C)Cc2cc(OCC)c(OC)cc21
InChIInChI=1S/C16H20N4O2S/c1-4-22-13-6-10-5-9(2)20-15(11(10)7-12(13)21-3)14(8-17)23-16(18)19/h6-7,9,20H,4-5H2,1-3H3,(H3,18,19)
InChIKeyVTTSDAQWWVUZRC-UHFFFAOYSA-N
XLogP2.45
TPSA104.15 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.43
LogP ≤ 52.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [cyano-(6-ethoxy-7-methoxy-3-methyl-3,4-dihydro-2H-isoquinolin-1-ylidene)methyl] carbamimidothioate?
The IUPAC name of [cyano-(6-ethoxy-7-methoxy-3-methyl-3,4-dihydro-2H-isoquinolin-1-ylidene)methyl] carbamimidothioate (CID 70089972) is [cyano-(6-ethoxy-7-methoxy-3-methyl-3,4-dihydro-2H-isoquinolin-1-ylidene)methyl] carbamimidothioate.
What is the SMILES notation for [cyano-(6-ethoxy-7-methoxy-3-methyl-3,4-dihydro-2H-isoquinolin-1-ylidene)methyl] carbamimidothioate?
The canonical SMILES for [cyano-(6-ethoxy-7-methoxy-3-methyl-3,4-dihydro-2H-isoquinolin-1-ylidene)methyl] carbamimidothioate is [H]/N=C(\N)SC(C#N)=C1NC(C)Cc2cc(OCC)c(OC)cc21.
What is the InChIKey of [cyano-(6-ethoxy-7-methoxy-3-methyl-3,4-dihydro-2H-isoquinolin-1-ylidene)methyl] carbamimidothioate?
The InChIKey is VTTSDAQWWVUZRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O2S/c1-4-22-13-6-10-5-9(2)20-15(11(10)7-12(13)21-3)14(8-17)23-16(18)19/h6-7,9,20H,4-5H2,1-3H3,(H3,18,19).
What are the key properties of [cyano-(6-ethoxy-7-methoxy-3-methyl-3,4-dihydro-2H-isoquinolin-1-ylidene)methyl] carbamimidothioate?
[cyano-(6-ethoxy-7-methoxy-3-methyl-3,4-dihydro-2H-isoquinolin-1-ylidene)methyl] carbamimidothioate has a molecular weight of 332.43 g/mol, XLogP of 2.45, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [cyano-(6-ethoxy-7-methoxy-3-methyl-3,4-dihydro-2H-isoquinolin-1-ylidene)methyl] carbamimidothioate is sourced from PubChem (CID 70089972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).