methanethione;7-methoxy-2-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole

C16H22N2OS — CID 144820979

IUPACmethanethione;7-methoxy-2-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole
SMILESC=S.COc1ccc2c3c([nH]c2c1)CN(C(C)C)CC3
InChIInChI=1S/C15H20N2O.CH2S/c1-10(2)17-7-6-13-12-5-4-11(18-3)8-14(12)16-15(13)9-17;1-2/h4-5,8,10,16H,6-7,9H2,1-3H3;1H2
InChIKeyRQAGCGIANNKXPK-UHFFFAOYSA-N
MW290.43 g/mol
LogP3.56
Rot. Bonds2

About methanethione;7-methoxy-2-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole

methanethione;7-methoxy-2-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole (PubChem CID 144820979) has the molecular formula C16H22N2OS and a molecular weight of 290.43 g/mol. Its IUPAC name is methanethione;7-methoxy-2-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole.

Molecular Properties

Compound Namemethanethione;7-methoxy-2-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole
PubChem CID144820979
Molecular FormulaC16H22N2OS
Molecular Weight290.43 g/mol
Exact Mass290.15
IUPAC Namemethanethione;7-methoxy-2-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole
SMILESC=S.COc1ccc2c3c([nH]c2c1)CN(C(C)C)CC3
InChIInChI=1S/C15H20N2O.CH2S/c1-10(2)17-7-6-13-12-5-4-11(18-3)8-14(12)16-15(13)9-17;1-2/h4-5,8,10,16H,6-7,9H2,1-3H3;1H2
InChIKeyRQAGCGIANNKXPK-UHFFFAOYSA-N
XLogP3.56
TPSA28.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.43
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

5,5-dideuterio-8-methoxy-3-(trideuteriomethyl)-1,2,4,6-tetrahydroazepino[4,5-b]indole
CID 168762190
6-ethyl-7-methoxy-2-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 122642796
8-methoxy-3-(2-methylsulfanylethyl)-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole
CID 168762179
7-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylic acid
CID 175059402
8-(trideuteriomethoxy)-3-(trideuteriomethyl)-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole
CID 168762206
6-nitro-2-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 68823981
10-methoxy-4,6,7,12-tetrahydro-3H-indolo[2,3-a]quinolizin-2-one
CID 10890876
2-(3-ethyl-10-methoxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl)ethanol
CID 14414973
7-methoxy-1,2,3,5-tetrahydrocyclopenta[c]quinolin-4-one
CID 22462438
7-methoxy-2,3,4,9-tetrahydro-1H-carbazole-3-carbaldehyde
CID 87746150
3-methoxy-6,7,8,9,10,11-hexahydro-5H-cycloocta[b]quinolin-12-one
CID 53362916
(3-methoxyphenyl)-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone
CID 11594688

Frequently Asked Questions

What is the IUPAC name of methanethione;7-methoxy-2-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The IUPAC name of methanethione;7-methoxy-2-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole (CID 144820979) is methanethione;7-methoxy-2-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole.
What is the SMILES notation for methanethione;7-methoxy-2-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The canonical SMILES for methanethione;7-methoxy-2-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole is C=S.COc1ccc2c3c([nH]c2c1)CN(C(C)C)CC3.
What is the InChIKey of methanethione;7-methoxy-2-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The InChIKey is RQAGCGIANNKXPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O.CH2S/c1-10(2)17-7-6-13-12-5-4-11(18-3)8-14(12)16-15(13)9-17;1-2/h4-5,8,10,16H,6-7,9H2,1-3H3;1H2.
What are the key properties of methanethione;7-methoxy-2-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole?
methanethione;7-methoxy-2-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole has a molecular weight of 290.43 g/mol, XLogP of 3.56, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methanethione;7-methoxy-2-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole is sourced from PubChem (CID 144820979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).