1-phenyl-4-prop-2-ynoxyquinoline-2-thione

C18H13NOS — CID 101180649

IUPAC1-phenyl-4-prop-2-ynoxyquinoline-2-thione
SMILESC#CCOc1cc(=S)n(-c2ccccc2)c2ccccc12
InChIInChI=1S/C18H13NOS/c1-2-12-20-17-13-18(21)19(14-8-4-3-5-9-14)16-11-7-6-10-15(16)17/h1,3-11,13H,12H2
InChIKeyWIQKNNBEZCATGH-UHFFFAOYSA-N
MW291.38 g/mol
LogP4.37
Rot. Bonds3

About 1-phenyl-4-prop-2-ynoxyquinoline-2-thione

1-phenyl-4-prop-2-ynoxyquinoline-2-thione (PubChem CID 101180649) has the molecular formula C18H13NOS and a molecular weight of 291.38 g/mol. Its IUPAC name is 1-phenyl-4-prop-2-ynoxyquinoline-2-thione.

Molecular Properties

Compound Name1-phenyl-4-prop-2-ynoxyquinoline-2-thione
PubChem CID101180649
Molecular FormulaC18H13NOS
Molecular Weight291.38 g/mol
Exact Mass291.07
IUPAC Name1-phenyl-4-prop-2-ynoxyquinoline-2-thione
SMILESC#CCOc1cc(=S)n(-c2ccccc2)c2ccccc12
InChIInChI=1S/C18H13NOS/c1-2-12-20-17-13-18(21)19(14-8-4-3-5-9-14)16-11-7-6-10-15(16)17/h1,3-11,13H,12H2
InChIKeyWIQKNNBEZCATGH-UHFFFAOYSA-N
XLogP4.37
TPSA14.16 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.38
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-benzyl-4-prop-2-ynoxyquinolin-2-one
CID 10085571
4-[4-(2-oxo-1-phenylquinolin-4-yl)oxybutoxy]-1-phenylquinolin-2-one
CID 110273820
1-methyl-3-prop-2-ynoxyindazole
CID 112757760
3-prop-2-ynoxythiochromen-4-one
CID 11746030
3-carbazol-9-yl-6-(3-carbazol-9-ylcarbazol-9-yl)-9-phenylcarbazole
CID 146337769
2-carbazol-9-yl-9-phenylcarbazole
CID 118335086
11,16,26-triphenyl-11,16,26-triazaheptacyclo[15.11.0.02,14.04,12.05,10.019,27.020,25]octacosa-1(17),2(14),3,5,7,9,12,18,20,22,24,27-dodecaene-15-thione
CID 168933359
11,15,20-triphenyl-11,15,20-triazaheptacyclo[15.11.0.02,14.04,12.05,10.019,27.021,26]octacosa-1(17),2(14),3,5,7,9,12,18,21,23,25,27-dodecaene-16-thione
CID 168933489
23,30-diphenyl-23,30-diazaheptacyclo[18.12.0.02,7.08,13.014,19.022,31.024,29]dotriaconta-1(32),2,4,6,8,10,12,14,16,18,20,22(31),24,26,28-pentadecaene
CID 134428340
3-carbazol-9-yl-9-phenylcarbazole;ethane
CID 145117169
5-[(3-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-1-methyl-3-phenyl-2-sulfanylideneimidazolidin-4-one
CID 5085457
6,12-bis[2,3-bis(prop-2-ynoxy)phenyl]-5,11-bis(prop-2-ynyl)-6,12-dihydroindolo[3,2-b]carbazole
CID 170680344

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-4-prop-2-ynoxyquinoline-2-thione?
The IUPAC name of 1-phenyl-4-prop-2-ynoxyquinoline-2-thione (CID 101180649) is 1-phenyl-4-prop-2-ynoxyquinoline-2-thione.
What is the SMILES notation for 1-phenyl-4-prop-2-ynoxyquinoline-2-thione?
The canonical SMILES for 1-phenyl-4-prop-2-ynoxyquinoline-2-thione is C#CCOc1cc(=S)n(-c2ccccc2)c2ccccc12.
What is the InChIKey of 1-phenyl-4-prop-2-ynoxyquinoline-2-thione?
The InChIKey is WIQKNNBEZCATGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13NOS/c1-2-12-20-17-13-18(21)19(14-8-4-3-5-9-14)16-11-7-6-10-15(16)17/h1,3-11,13H,12H2.
What are the key properties of 1-phenyl-4-prop-2-ynoxyquinoline-2-thione?
1-phenyl-4-prop-2-ynoxyquinoline-2-thione has a molecular weight of 291.38 g/mol, XLogP of 4.37, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-4-prop-2-ynoxyquinoline-2-thione is sourced from PubChem (CID 101180649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).