ethane;2-[3-hydroxy-4-(methylaminomethyl)-5-propyloxolan-2-yl]-6-methylisoquinoline-1-thione

C21H32N2O2S — CID 153337429

IUPACethane;2-[3-hydroxy-4-(methylaminomethyl)-5-propyloxolan-2-yl]-6-methylisoquinoline-1-thione
SMILESCC.CCCC1OC(n2ccc3cc(C)ccc3c2=S)C(O)C1CNC
InChIInChI=1S/C19H26N2O2S.C2H6/c1-4-5-16-15(11-20-3)17(22)18(23-16)21-9-8-13-10-12(2)6-7-14(13)19(21)24;1-2/h6-10,15-18,20,22H,4-5,11H2,1-3H3;1-2H3
InChIKeyDFBIECBPVANWAI-UHFFFAOYSA-N
MW376.57 g/mol
LogP4.60
Rot. Bonds5

About ethane;2-[3-hydroxy-4-(methylaminomethyl)-5-propyloxolan-2-yl]-6-methylisoquinoline-1-thione

ethane;2-[3-hydroxy-4-(methylaminomethyl)-5-propyloxolan-2-yl]-6-methylisoquinoline-1-thione (PubChem CID 153337429) has the molecular formula C21H32N2O2S and a molecular weight of 376.57 g/mol. Its IUPAC name is ethane;2-[3-hydroxy-4-(methylaminomethyl)-5-propyloxolan-2-yl]-6-methylisoquinoline-1-thione.

Molecular Properties

Compound Nameethane;2-[3-hydroxy-4-(methylaminomethyl)-5-propyloxolan-2-yl]-6-methylisoquinoline-1-thione
PubChem CID153337429
Molecular FormulaC21H32N2O2S
Molecular Weight376.57 g/mol
Exact Mass376.22
IUPAC Nameethane;2-[3-hydroxy-4-(methylaminomethyl)-5-propyloxolan-2-yl]-6-methylisoquinoline-1-thione
SMILESCC.CCCC1OC(n2ccc3cc(C)ccc3c2=S)C(O)C1CNC
InChIInChI=1S/C19H26N2O2S.C2H6/c1-4-5-16-15(11-20-3)17(22)18(23-16)21-9-8-13-10-12(2)6-7-14(13)19(21)24;1-2/h6-10,15-18,20,22H,4-5,11H2,1-3H3;1-2H3
InChIKeyDFBIECBPVANWAI-UHFFFAOYSA-N
XLogP4.60
TPSA46.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.57
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;2-[3-hydroxy-4-(methylaminomethyl)-5-propyloxolan-2-yl]-6-methylisoquinoline-1-thione?
The IUPAC name of ethane;2-[3-hydroxy-4-(methylaminomethyl)-5-propyloxolan-2-yl]-6-methylisoquinoline-1-thione (CID 153337429) is ethane;2-[3-hydroxy-4-(methylaminomethyl)-5-propyloxolan-2-yl]-6-methylisoquinoline-1-thione.
What is the SMILES notation for ethane;2-[3-hydroxy-4-(methylaminomethyl)-5-propyloxolan-2-yl]-6-methylisoquinoline-1-thione?
The canonical SMILES for ethane;2-[3-hydroxy-4-(methylaminomethyl)-5-propyloxolan-2-yl]-6-methylisoquinoline-1-thione is CC.CCCC1OC(n2ccc3cc(C)ccc3c2=S)C(O)C1CNC.
What is the InChIKey of ethane;2-[3-hydroxy-4-(methylaminomethyl)-5-propyloxolan-2-yl]-6-methylisoquinoline-1-thione?
The InChIKey is DFBIECBPVANWAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O2S.C2H6/c1-4-5-16-15(11-20-3)17(22)18(23-16)21-9-8-13-10-12(2)6-7-14(13)19(21)24;1-2/h6-10,15-18,20,22H,4-5,11H2,1-3H3;1-2H3.
What are the key properties of ethane;2-[3-hydroxy-4-(methylaminomethyl)-5-propyloxolan-2-yl]-6-methylisoquinoline-1-thione?
ethane;2-[3-hydroxy-4-(methylaminomethyl)-5-propyloxolan-2-yl]-6-methylisoquinoline-1-thione has a molecular weight of 376.57 g/mol, XLogP of 4.60, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-[3-hydroxy-4-(methylaminomethyl)-5-propyloxolan-2-yl]-6-methylisoquinoline-1-thione is sourced from PubChem (CID 153337429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).