2-(2-aminoethoxymethyl)-7,7-dimethyl-3-[(methylideneamino)methyl]-5-oxo-1,4,6,8-tetrahydroquinoline-4-carbothioamide

C17H26N4O2S — CID 143018519

IUPAC2-(2-aminoethoxymethyl)-7,7-dimethyl-3-[(methylideneamino)methyl]-5-oxo-1,4,6,8-tetrahydroquinoline-4-carbothioamide
SMILESC=NCC1=C(COCCN)NC2=C(C(=O)CC(C)(C)C2)C1C(N)=S
InChIInChI=1S/C17H26N4O2S/c1-17(2)6-11-15(13(22)7-17)14(16(19)24)10(8-20-3)12(21-11)9-23-5-4-18/h14,21H,3-9,18H2,1-2H3,(H2,19,24)
InChIKeyVGVBTIZLBHXELD-UHFFFAOYSA-N
MW350.49 g/mol
LogP1.07
Rot. Bonds7

About 2-(2-aminoethoxymethyl)-7,7-dimethyl-3-[(methylideneamino)methyl]-5-oxo-1,4,6,8-tetrahydroquinoline-4-carbothioamide

2-(2-aminoethoxymethyl)-7,7-dimethyl-3-[(methylideneamino)methyl]-5-oxo-1,4,6,8-tetrahydroquinoline-4-carbothioamide (PubChem CID 143018519) has the molecular formula C17H26N4O2S and a molecular weight of 350.49 g/mol. Its IUPAC name is 2-(2-aminoethoxymethyl)-7,7-dimethyl-3-[(methylideneamino)methyl]-5-oxo-1,4,6,8-tetrahydroquinoline-4-carbothioamide.

Molecular Properties

Compound Name2-(2-aminoethoxymethyl)-7,7-dimethyl-3-[(methylideneamino)methyl]-5-oxo-1,4,6,8-tetrahydroquinoline-4-carbothioamide
PubChem CID143018519
Molecular FormulaC17H26N4O2S
Molecular Weight350.49 g/mol
Exact Mass350.18
IUPAC Name2-(2-aminoethoxymethyl)-7,7-dimethyl-3-[(methylideneamino)methyl]-5-oxo-1,4,6,8-tetrahydroquinoline-4-carbothioamide
SMILESC=NCC1=C(COCCN)NC2=C(C(=O)CC(C)(C)C2)C1C(N)=S
InChIInChI=1S/C17H26N4O2S/c1-17(2)6-11-15(13(22)7-17)14(16(19)24)10(8-20-3)12(21-11)9-23-5-4-18/h14,21H,3-9,18H2,1-2H3,(H2,19,24)
InChIKeyVGVBTIZLBHXELD-UHFFFAOYSA-N
XLogP1.07
TPSA102.73 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.49
LogP ≤ 51.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-aminoethoxymethyl)-7,7-dimethyl-3-[(methylideneamino)methyl]-5-oxo-1,4,6,8-tetrahydroquinoline-4-carbothioamide?
The IUPAC name of 2-(2-aminoethoxymethyl)-7,7-dimethyl-3-[(methylideneamino)methyl]-5-oxo-1,4,6,8-tetrahydroquinoline-4-carbothioamide (CID 143018519) is 2-(2-aminoethoxymethyl)-7,7-dimethyl-3-[(methylideneamino)methyl]-5-oxo-1,4,6,8-tetrahydroquinoline-4-carbothioamide.
What is the SMILES notation for 2-(2-aminoethoxymethyl)-7,7-dimethyl-3-[(methylideneamino)methyl]-5-oxo-1,4,6,8-tetrahydroquinoline-4-carbothioamide?
The canonical SMILES for 2-(2-aminoethoxymethyl)-7,7-dimethyl-3-[(methylideneamino)methyl]-5-oxo-1,4,6,8-tetrahydroquinoline-4-carbothioamide is C=NCC1=C(COCCN)NC2=C(C(=O)CC(C)(C)C2)C1C(N)=S.
What is the InChIKey of 2-(2-aminoethoxymethyl)-7,7-dimethyl-3-[(methylideneamino)methyl]-5-oxo-1,4,6,8-tetrahydroquinoline-4-carbothioamide?
The InChIKey is VGVBTIZLBHXELD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O2S/c1-17(2)6-11-15(13(22)7-17)14(16(19)24)10(8-20-3)12(21-11)9-23-5-4-18/h14,21H,3-9,18H2,1-2H3,(H2,19,24).
What are the key properties of 2-(2-aminoethoxymethyl)-7,7-dimethyl-3-[(methylideneamino)methyl]-5-oxo-1,4,6,8-tetrahydroquinoline-4-carbothioamide?
2-(2-aminoethoxymethyl)-7,7-dimethyl-3-[(methylideneamino)methyl]-5-oxo-1,4,6,8-tetrahydroquinoline-4-carbothioamide has a molecular weight of 350.49 g/mol, XLogP of 1.07, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminoethoxymethyl)-7,7-dimethyl-3-[(methylideneamino)methyl]-5-oxo-1,4,6,8-tetrahydroquinoline-4-carbothioamide is sourced from PubChem (CID 143018519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).