2-benzyl-9-(3-hydroxypropyl)-3,4-dihydropyrido[3,4-b]indole-1-thione

C21H22N2OS — CID 71618561

IUPAC2-benzyl-9-(3-hydroxypropyl)-3,4-dihydropyrido[3,4-b]indole-1-thione
SMILESOCCCn1c2c(c3ccccc31)CCN(Cc1ccccc1)C2=S
InChIInChI=1S/C21H22N2OS/c24-14-6-12-23-19-10-5-4-9-17(19)18-11-13-22(21(25)20(18)23)15-16-7-2-1-3-8-16/h1-5,7-10,24H,6,11-15H2
InChIKeyNEFAGWGQASCTHR-UHFFFAOYSA-N
MW350.49 g/mol
LogP3.76
Rot. Bonds5

About 2-benzyl-9-(3-hydroxypropyl)-3,4-dihydropyrido[3,4-b]indole-1-thione

2-benzyl-9-(3-hydroxypropyl)-3,4-dihydropyrido[3,4-b]indole-1-thione (PubChem CID 71618561) has the molecular formula C21H22N2OS and a molecular weight of 350.49 g/mol. Its IUPAC name is 2-benzyl-9-(3-hydroxypropyl)-3,4-dihydropyrido[3,4-b]indole-1-thione.

Molecular Properties

Compound Name2-benzyl-9-(3-hydroxypropyl)-3,4-dihydropyrido[3,4-b]indole-1-thione
PubChem CID71618561
Molecular FormulaC21H22N2OS
Molecular Weight350.49 g/mol
Exact Mass350.15
IUPAC Name2-benzyl-9-(3-hydroxypropyl)-3,4-dihydropyrido[3,4-b]indole-1-thione
SMILESOCCCn1c2c(c3ccccc31)CCN(Cc1ccccc1)C2=S
InChIInChI=1S/C21H22N2OS/c24-14-6-12-23-19-10-5-4-9-17(19)18-11-13-22(21(25)20(18)23)15-16-7-2-1-3-8-16/h1-5,7-10,24H,6,11-15H2
InChIKeyNEFAGWGQASCTHR-UHFFFAOYSA-N
XLogP3.76
TPSA28.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.49
LogP ≤ 53.76
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

2-[2-[(4-bromophenyl)methyl]-1-sulfanylidene-3,4-dihydropyrido[3,4-b]indol-9-yl]acetic acid
CID 53373330
2-benzyl-9-[(3-methoxyphenyl)methyl]-3,4-dihydropyrido[3,4-b]indole-1-thione
CID 89188498
2-benzyl-9-[(3-hydroxy-5-methoxyphenyl)methyl]-3,4-dihydropyrido[3,4-b]indole-1-thione
CID 127043741
2-benzyl-5-(2-pyrrolidin-1-ylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole
CID 141304369
2,4-dibenzyl-1H-pyrrolo[3,4-b]indol-3-one
CID 134117126
10-(3-hydroxypropyl)acridin-9-one
CID 12677142
9-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylic acid
CID 90878202
6-benzyl-3-(2-hydroxyethyl)-1,3,6-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraen-2-one
CID 20513224
(12bS)-12-benzyl-12b-methyl-1,2,3,4,6,7-hexahydroindolo[2,3-a]quinolizine
CID 86325808
2-[(E)-2-(1-benzyl-2-methylindol-3-yl)ethenyl]-3-(3-hydroxypropyl)quinazolin-4-one
CID 23606618
1-benzyl-3-(2-hydroxyethyl)quinazoline-2,4-dione
CID 53370489
1-benzyl-2-phenylquinoline-4-thione
CID 11381842

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-9-(3-hydroxypropyl)-3,4-dihydropyrido[3,4-b]indole-1-thione?
The IUPAC name of 2-benzyl-9-(3-hydroxypropyl)-3,4-dihydropyrido[3,4-b]indole-1-thione (CID 71618561) is 2-benzyl-9-(3-hydroxypropyl)-3,4-dihydropyrido[3,4-b]indole-1-thione.
What is the SMILES notation for 2-benzyl-9-(3-hydroxypropyl)-3,4-dihydropyrido[3,4-b]indole-1-thione?
The canonical SMILES for 2-benzyl-9-(3-hydroxypropyl)-3,4-dihydropyrido[3,4-b]indole-1-thione is OCCCn1c2c(c3ccccc31)CCN(Cc1ccccc1)C2=S.
What is the InChIKey of 2-benzyl-9-(3-hydroxypropyl)-3,4-dihydropyrido[3,4-b]indole-1-thione?
The InChIKey is NEFAGWGQASCTHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2OS/c24-14-6-12-23-19-10-5-4-9-17(19)18-11-13-22(21(25)20(18)23)15-16-7-2-1-3-8-16/h1-5,7-10,24H,6,11-15H2.
What are the key properties of 2-benzyl-9-(3-hydroxypropyl)-3,4-dihydropyrido[3,4-b]indole-1-thione?
2-benzyl-9-(3-hydroxypropyl)-3,4-dihydropyrido[3,4-b]indole-1-thione has a molecular weight of 350.49 g/mol, XLogP of 3.76, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-9-(3-hydroxypropyl)-3,4-dihydropyrido[3,4-b]indole-1-thione is sourced from PubChem (CID 71618561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).