2-(thiophen-2-ylmethyl)-4,9-dihydro-3H-pyrido[3,4-b]indole-1-thione

C16H14N2S2 — CID 59365276

IUPAC2-(thiophen-2-ylmethyl)-4,9-dihydro-3H-pyrido[3,4-b]indole-1-thione
SMILESS=C1c2[nH]c3ccccc3c2CCN1Cc1cccs1
InChIInChI=1S/C16H14N2S2/c19-16-15-13(12-5-1-2-6-14(12)17-15)7-8-18(16)10-11-4-3-9-20-11/h1-6,9,17H,7-8,10H2
InChIKeyRXZMCORNZWWTLG-UHFFFAOYSA-N
MW298.44 g/mol
LogP3.96
Rot. Bonds2

About 2-(thiophen-2-ylmethyl)-4,9-dihydro-3H-pyrido[3,4-b]indole-1-thione

2-(thiophen-2-ylmethyl)-4,9-dihydro-3H-pyrido[3,4-b]indole-1-thione (PubChem CID 59365276) has the molecular formula C16H14N2S2 and a molecular weight of 298.44 g/mol. Its IUPAC name is 2-(thiophen-2-ylmethyl)-4,9-dihydro-3H-pyrido[3,4-b]indole-1-thione.

Molecular Properties

Compound Name2-(thiophen-2-ylmethyl)-4,9-dihydro-3H-pyrido[3,4-b]indole-1-thione
PubChem CID59365276
Molecular FormulaC16H14N2S2
Molecular Weight298.44 g/mol
Exact Mass298.06
IUPAC Name2-(thiophen-2-ylmethyl)-4,9-dihydro-3H-pyrido[3,4-b]indole-1-thione
SMILESS=C1c2[nH]c3ccccc3c2CCN1Cc1cccs1
InChIInChI=1S/C16H14N2S2/c19-16-15-13(12-5-1-2-6-14(12)17-15)7-8-18(16)10-11-4-3-9-20-11/h1-6,9,17H,7-8,10H2
InChIKeyRXZMCORNZWWTLG-UHFFFAOYSA-N
XLogP3.96
TPSA19.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.44
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

2-methyl-4-(thiophen-2-ylmethyl)-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione
CID 3843052
1-(2,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-3-yl)-2-thiophen-2-ylethanone
CID 84580201
6-(thiophen-2-ylmethyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 3708545
(2E)-2-(thiophen-2-ylmethylidene)-4,9-dihydro-3H-carbazol-1-one
CID 6518418
4-oxa-6,16-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,10,12,14-pentaene
CID 24864743
2-(thiophen-2-ylmethyl)-1H-indazol-3-one
CID 14898713
1-[(1S)-1-(4-methylsulfanylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-4-thiophen-2-ylbutan-1-one
CID 25446018
1-ethyl-3,5,6,11-tetrahydro-2H-indolizino[8,7-b]indole
CID 70535428
1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl(thiophen-2-yl)methanone
CID 44771350
3-(thiophen-2-ylmethyl)-1H-imidazo[4,5-b]pyridine-2-thione
CID 79289388
2-[(3-methylthiophen-2-yl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 40514091
1-(thiophen-2-ylmethyl)piperazine
CID 566208

Frequently Asked Questions

What is the IUPAC name of 2-(thiophen-2-ylmethyl)-4,9-dihydro-3H-pyrido[3,4-b]indole-1-thione?
The IUPAC name of 2-(thiophen-2-ylmethyl)-4,9-dihydro-3H-pyrido[3,4-b]indole-1-thione (CID 59365276) is 2-(thiophen-2-ylmethyl)-4,9-dihydro-3H-pyrido[3,4-b]indole-1-thione.
What is the SMILES notation for 2-(thiophen-2-ylmethyl)-4,9-dihydro-3H-pyrido[3,4-b]indole-1-thione?
The canonical SMILES for 2-(thiophen-2-ylmethyl)-4,9-dihydro-3H-pyrido[3,4-b]indole-1-thione is S=C1c2[nH]c3ccccc3c2CCN1Cc1cccs1.
What is the InChIKey of 2-(thiophen-2-ylmethyl)-4,9-dihydro-3H-pyrido[3,4-b]indole-1-thione?
The InChIKey is RXZMCORNZWWTLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2S2/c19-16-15-13(12-5-1-2-6-14(12)17-15)7-8-18(16)10-11-4-3-9-20-11/h1-6,9,17H,7-8,10H2.
What are the key properties of 2-(thiophen-2-ylmethyl)-4,9-dihydro-3H-pyrido[3,4-b]indole-1-thione?
2-(thiophen-2-ylmethyl)-4,9-dihydro-3H-pyrido[3,4-b]indole-1-thione has a molecular weight of 298.44 g/mol, XLogP of 3.96, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(thiophen-2-ylmethyl)-4,9-dihydro-3H-pyrido[3,4-b]indole-1-thione is sourced from PubChem (CID 59365276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).