S-quinolin-8-yl N,N-diethylcarbamothioate

C14H16N2OS — CID 651188

IUPACS-quinolin-8-yl N,N-diethylcarbamothioate
SMILESCCN(CC)C(=O)Sc1cccc2cccnc12
InChIInChI=1S/C14H16N2OS/c1-3-16(4-2)14(17)18-12-9-5-7-11-8-6-10-15-13(11)12/h5-10H,3-4H2,1-2H3
InChIKeyFVKDPEMETBULSK-UHFFFAOYSA-N
MW260.36 g/mol
LogP3.79
Rot. Bonds3

About S-quinolin-8-yl N,N-diethylcarbamothioate

S-quinolin-8-yl N,N-diethylcarbamothioate (PubChem CID 651188) has the molecular formula C14H16N2OS and a molecular weight of 260.36 g/mol. Its IUPAC name is S-quinolin-8-yl N,N-diethylcarbamothioate.

Molecular Properties

Compound NameS-quinolin-8-yl N,N-diethylcarbamothioate
PubChem CID651188
Molecular FormulaC14H16N2OS
Molecular Weight260.36 g/mol
Exact Mass260.10
IUPAC NameS-quinolin-8-yl N,N-diethylcarbamothioate
SMILESCCN(CC)C(=O)Sc1cccc2cccnc12
InChIInChI=1S/C14H16N2OS/c1-3-16(4-2)14(17)18-12-9-5-7-11-8-6-10-15-13(11)12/h5-10H,3-4H2,1-2H3
InChIKeyFVKDPEMETBULSK-UHFFFAOYSA-N
XLogP3.79
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.36
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

8-Quinolinesulfonamide
CID 94464
8-Quinolinesulfonyl chloride
CID 29220
1-(1-Pyrrolidinyl)-2-(8-quinolinylthio)ethanone
CID 975656
8-Mercaptoquinoline
CID 96028
6-Methyl-8-mercaptochinolin
CID 13008156
8-(Methylthio)quinoline
CID 698939
8-((4-Nitrophenyl)thio)quinoline
CID 785610
N-(2,4-dimethylphenyl)-2-(quinolin-8-ylsulfanyl)acetamide
CID 877413
8-Ethylsulfanylsulfonylquinoline
CID 913181
8-Methylsulfanylsulfonylquinoline
CID 913226
N-cyclohexyl-N-ethyl-2-quinolin-2-ylsulfanylacetamide
CID 2409158
N-allyl-N-phenylquinoline-8-sulfonamide
CID 6621373

Frequently Asked Questions

What is the IUPAC name of S-quinolin-8-yl N,N-diethylcarbamothioate?
The IUPAC name of S-quinolin-8-yl N,N-diethylcarbamothioate (CID 651188) is S-quinolin-8-yl N,N-diethylcarbamothioate.
What is the SMILES notation for S-quinolin-8-yl N,N-diethylcarbamothioate?
The canonical SMILES for S-quinolin-8-yl N,N-diethylcarbamothioate is CCN(CC)C(=O)Sc1cccc2cccnc12.
What is the InChIKey of S-quinolin-8-yl N,N-diethylcarbamothioate?
The InChIKey is FVKDPEMETBULSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2OS/c1-3-16(4-2)14(17)18-12-9-5-7-11-8-6-10-15-13(11)12/h5-10H,3-4H2,1-2H3.
What are the key properties of S-quinolin-8-yl N,N-diethylcarbamothioate?
S-quinolin-8-yl N,N-diethylcarbamothioate has a molecular weight of 260.36 g/mol, XLogP of 3.79, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-quinolin-8-yl N,N-diethylcarbamothioate is sourced from PubChem (CID 651188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).