2-(2-propoxyethoxy)-5,6,7,8-tetrahydroquinoline-3-carbothioamide

C15H22N2O2S — CID 63686758

IUPAC2-(2-propoxyethoxy)-5,6,7,8-tetrahydroquinoline-3-carbothioamide
SMILESCCCOCCOc1nc2c(cc1C(N)=S)CCCC2
InChIInChI=1S/C15H22N2O2S/c1-2-7-18-8-9-19-15-12(14(16)20)10-11-5-3-4-6-13(11)17-15/h10H,2-9H2,1H3,(H2,16,20)
InChIKeyKDQCUUMXPJCKIQ-UHFFFAOYSA-N
MW294.42 g/mol
LogP2.40
Rot. Bonds7

About 2-(2-propoxyethoxy)-5,6,7,8-tetrahydroquinoline-3-carbothioamide

2-(2-propoxyethoxy)-5,6,7,8-tetrahydroquinoline-3-carbothioamide (PubChem CID 63686758) has the molecular formula C15H22N2O2S and a molecular weight of 294.42 g/mol. Its IUPAC name is 2-(2-propoxyethoxy)-5,6,7,8-tetrahydroquinoline-3-carbothioamide.

Molecular Properties

Compound Name2-(2-propoxyethoxy)-5,6,7,8-tetrahydroquinoline-3-carbothioamide
PubChem CID63686758
Molecular FormulaC15H22N2O2S
Molecular Weight294.42 g/mol
Exact Mass294.14
IUPAC Name2-(2-propoxyethoxy)-5,6,7,8-tetrahydroquinoline-3-carbothioamide
SMILESCCCOCCOc1nc2c(cc1C(N)=S)CCCC2
InChIInChI=1S/C15H22N2O2S/c1-2-7-18-8-9-19-15-12(14(16)20)10-11-5-3-4-6-13(11)17-15/h10H,2-9H2,1H3,(H2,16,20)
InChIKeyKDQCUUMXPJCKIQ-UHFFFAOYSA-N
XLogP2.40
TPSA57.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.42
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-propoxyethoxy)-5,6,7,8-tetrahydroquinoline-3-carbothioamide?
The IUPAC name of 2-(2-propoxyethoxy)-5,6,7,8-tetrahydroquinoline-3-carbothioamide (CID 63686758) is 2-(2-propoxyethoxy)-5,6,7,8-tetrahydroquinoline-3-carbothioamide.
What is the SMILES notation for 2-(2-propoxyethoxy)-5,6,7,8-tetrahydroquinoline-3-carbothioamide?
The canonical SMILES for 2-(2-propoxyethoxy)-5,6,7,8-tetrahydroquinoline-3-carbothioamide is CCCOCCOc1nc2c(cc1C(N)=S)CCCC2.
What is the InChIKey of 2-(2-propoxyethoxy)-5,6,7,8-tetrahydroquinoline-3-carbothioamide?
The InChIKey is KDQCUUMXPJCKIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2S/c1-2-7-18-8-9-19-15-12(14(16)20)10-11-5-3-4-6-13(11)17-15/h10H,2-9H2,1H3,(H2,16,20).
What are the key properties of 2-(2-propoxyethoxy)-5,6,7,8-tetrahydroquinoline-3-carbothioamide?
2-(2-propoxyethoxy)-5,6,7,8-tetrahydroquinoline-3-carbothioamide has a molecular weight of 294.42 g/mol, XLogP of 2.40, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-propoxyethoxy)-5,6,7,8-tetrahydroquinoline-3-carbothioamide is sourced from PubChem (CID 63686758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).