[2-oxo-2-(quinolin-5-ylamino)ethyl] N,N-diethylcarbamodithioate

C16H19N3OS2 — CID 43039225

IUPAC[2-oxo-2-(quinolin-5-ylamino)ethyl] N,N-diethylcarbamodithioate
SMILESCCN(CC)C(=S)SCC(=O)Nc1cccc2ncccc12
InChIInChI=1S/C16H19N3OS2/c1-3-19(4-2)16(21)22-11-15(20)18-14-9-5-8-13-12(14)7-6-10-17-13/h5-10H,3-4,11H2,1-2H3,(H,18,20)
InChIKeyRAFDNSDDQIMOHE-UHFFFAOYSA-N
MW333.48 g/mol
LogP3.53
Rot. Bonds5

About [2-oxo-2-(quinolin-5-ylamino)ethyl] N,N-diethylcarbamodithioate

[2-oxo-2-(quinolin-5-ylamino)ethyl] N,N-diethylcarbamodithioate (PubChem CID 43039225) has the molecular formula C16H19N3OS2 and a molecular weight of 333.48 g/mol. Its IUPAC name is [2-oxo-2-(quinolin-5-ylamino)ethyl] N,N-diethylcarbamodithioate.

Molecular Properties

Compound Name[2-oxo-2-(quinolin-5-ylamino)ethyl] N,N-diethylcarbamodithioate
PubChem CID43039225
Molecular FormulaC16H19N3OS2
Molecular Weight333.48 g/mol
Exact Mass333.10
IUPAC Name[2-oxo-2-(quinolin-5-ylamino)ethyl] N,N-diethylcarbamodithioate
SMILESCCN(CC)C(=S)SCC(=O)Nc1cccc2ncccc12
InChIInChI=1S/C16H19N3OS2/c1-3-19(4-2)16(21)22-11-15(20)18-14-9-5-8-13-12(14)7-6-10-17-13/h5-10H,3-4,11H2,1-2H3,(H,18,20)
InChIKeyRAFDNSDDQIMOHE-UHFFFAOYSA-N
XLogP3.53
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.48
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-oxo-2-(quinolin-5-ylamino)ethyl] (2S,6S)-2,6-dimethylpiperidine-1-carbodithioate
CID 99934386
[2-(2,6-dimethylanilino)-2-oxoethyl] N,N-diethylcarbamodithioate
CID 2842840
3,3-dimethyl-N-quinolin-5-ylbutanamide
CID 24654624
2-chloro-N-quinolin-5-ylacetamide;hydrochloride
CID 155943918
[2-oxo-2-(2-phenylsulfanylanilino)ethyl] N,N-diethylcarbamodithioate
CID 7841574
2-(4-hydroxyphenyl)-N-quinolin-5-ylacetamide
CID 78838145
[2-[[2-(2-ethylanilino)-2-oxoethyl]amino]-2-oxoethyl] N,N-diethylcarbamodithioate
CID 9490918
4-(diethylamino)-N-quinolin-5-ylbenzamide
CID 112767915
methyl N-quinolin-5-ylcarbamate
CID 110734012
2-(prop-2-enylamino)-N-quinolin-5-ylacetamide
CID 112723293
2,2-dimethyl-N-[2-oxo-2-(quinolin-5-ylamino)ethyl]propanamide
CID 86977886
[2-(3-acetylanilino)-2-oxoethyl] N,N-diethylcarbamodithioate
CID 7841495

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(quinolin-5-ylamino)ethyl] N,N-diethylcarbamodithioate?
The IUPAC name of [2-oxo-2-(quinolin-5-ylamino)ethyl] N,N-diethylcarbamodithioate (CID 43039225) is [2-oxo-2-(quinolin-5-ylamino)ethyl] N,N-diethylcarbamodithioate.
What is the SMILES notation for [2-oxo-2-(quinolin-5-ylamino)ethyl] N,N-diethylcarbamodithioate?
The canonical SMILES for [2-oxo-2-(quinolin-5-ylamino)ethyl] N,N-diethylcarbamodithioate is CCN(CC)C(=S)SCC(=O)Nc1cccc2ncccc12.
What is the InChIKey of [2-oxo-2-(quinolin-5-ylamino)ethyl] N,N-diethylcarbamodithioate?
The InChIKey is RAFDNSDDQIMOHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3OS2/c1-3-19(4-2)16(21)22-11-15(20)18-14-9-5-8-13-12(14)7-6-10-17-13/h5-10H,3-4,11H2,1-2H3,(H,18,20).
What are the key properties of [2-oxo-2-(quinolin-5-ylamino)ethyl] N,N-diethylcarbamodithioate?
[2-oxo-2-(quinolin-5-ylamino)ethyl] N,N-diethylcarbamodithioate has a molecular weight of 333.48 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(quinolin-5-ylamino)ethyl] N,N-diethylcarbamodithioate is sourced from PubChem (CID 43039225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).