3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxopropanethioamide

C12H14N2OS — CID 43120466

IUPAC3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxopropanethioamide
SMILESNC(=S)CC(=O)N1CCCc2ccccc21
InChIInChI=1S/C12H14N2OS/c13-11(16)8-12(15)14-7-3-5-9-4-1-2-6-10(9)14/h1-2,4,6H,3,5,7-8H2,(H2,13,16)
InChIKeyBXCXUQIHZPWCIT-UHFFFAOYSA-N
MW234.32 g/mol
LogP1.64
Rot. Bonds2

About 3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxopropanethioamide

3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxopropanethioamide (PubChem CID 43120466) has the molecular formula C12H14N2OS and a molecular weight of 234.32 g/mol. Its IUPAC name is 3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxopropanethioamide.

Molecular Properties

Compound Name3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxopropanethioamide
PubChem CID43120466
Molecular FormulaC12H14N2OS
Molecular Weight234.32 g/mol
Exact Mass234.08
IUPAC Name3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxopropanethioamide
SMILESNC(=S)CC(=O)N1CCCc2ccccc21
InChIInChI=1S/C12H14N2OS/c13-11(16)8-12(15)14-7-3-5-9-4-1-2-6-10(9)14/h1-2,4,6H,3,5,7-8H2,(H2,13,16)
InChIKeyBXCXUQIHZPWCIT-UHFFFAOYSA-N
XLogP1.64
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.32
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(3,4-dihydro-2H-quinolin-1-yl)-3-[3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]sulfanylpropan-1-one
CID 3609864
1,9-bis(3,4-dihydro-2H-quinolin-1-yl)nonane-1,9-dione
CID 5158868
1-(3,4-dihydro-2H-quinolin-1-yl)-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethoxy]ethanone
CID 2361983
3-(carbamoylamino)-N-[3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]propanamide
CID 154773989
4-(3,4-dihydro-2H-quinolin-1-yl)-4-oxobutanoate
CID 3663082
3-(3,4-dihydro-2H-quinolin-1-yl)-N-(4-fluorophenyl)-3-oxopropanamide
CID 108953370
1-(3,4-dihydro-2H-quinolin-1-yl)-2-phenylsulfanylethanone
CID 3476595
2-(tert-butylamino)-1-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)ethanone
CID 78928291
[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] benzoate
CID 2361400
1-(3,4-dihydro-2H-quinolin-1-yl)-2-(1-hydroxycyclopentyl)ethanone
CID 111432104
1-(3,4-dihydro-2H-quinolin-1-yl)-2-(4-methylpiperazin-1-yl)ethanone
CID 858988
2-benzylsulfinyl-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 123099535

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxopropanethioamide?
The IUPAC name of 3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxopropanethioamide (CID 43120466) is 3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxopropanethioamide.
What is the SMILES notation for 3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxopropanethioamide?
The canonical SMILES for 3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxopropanethioamide is NC(=S)CC(=O)N1CCCc2ccccc21.
What is the InChIKey of 3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxopropanethioamide?
The InChIKey is BXCXUQIHZPWCIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2OS/c13-11(16)8-12(15)14-7-3-5-9-4-1-2-6-10(9)14/h1-2,4,6H,3,5,7-8H2,(H2,13,16).
What are the key properties of 3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxopropanethioamide?
3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxopropanethioamide has a molecular weight of 234.32 g/mol, XLogP of 1.64, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxopropanethioamide is sourced from PubChem (CID 43120466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).