ethyl 2-(ethylcarbamothioylamino)-5,6,7,8-tetrahydroquinoline-3-carboxylate

C15H21N3O2S — CID 4302834

IUPACethyl 2-(ethylcarbamothioylamino)-5,6,7,8-tetrahydroquinoline-3-carboxylate
SMILESCCNC(=S)Nc1nc2c(cc1C(=O)OCC)CCCC2
InChIInChI=1S/C15H21N3O2S/c1-3-16-15(21)18-13-11(14(19)20-4-2)9-10-7-5-6-8-12(10)17-13/h9H,3-8H2,1-2H3,(H2,16,17,18,21)
InChIKeySOQFGPROKRZZFJ-UHFFFAOYSA-N
MW307.42 g/mol
LogP2.44
Rot. Bonds4

About ethyl 2-(ethylcarbamothioylamino)-5,6,7,8-tetrahydroquinoline-3-carboxylate

ethyl 2-(ethylcarbamothioylamino)-5,6,7,8-tetrahydroquinoline-3-carboxylate (PubChem CID 4302834) has the molecular formula C15H21N3O2S and a molecular weight of 307.42 g/mol. Its IUPAC name is ethyl 2-(ethylcarbamothioylamino)-5,6,7,8-tetrahydroquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(ethylcarbamothioylamino)-5,6,7,8-tetrahydroquinoline-3-carboxylate
PubChem CID4302834
Molecular FormulaC15H21N3O2S
Molecular Weight307.42 g/mol
Exact Mass307.14
IUPAC Nameethyl 2-(ethylcarbamothioylamino)-5,6,7,8-tetrahydroquinoline-3-carboxylate
SMILESCCNC(=S)Nc1nc2c(cc1C(=O)OCC)CCCC2
InChIInChI=1S/C15H21N3O2S/c1-3-16-15(21)18-13-11(14(19)20-4-2)9-10-7-5-6-8-12(10)17-13/h9H,3-8H2,1-2H3,(H2,16,17,18,21)
InChIKeySOQFGPROKRZZFJ-UHFFFAOYSA-N
XLogP2.44
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.42
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 2-(ethylcarbamothioylamino)-5,6,7,8-tetrahydroquinoline-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Ethyl 2-amino-5,6,7,8-tetrahydro-3-quinolinecarboxylate
CID 3808295
7,7-Dimethyl-2-thioxo-1,2,3,5,7,8-hexahydro-6-oxa-1,3,9-triaza-anthracen-4-one
CID 5410076
Ethyl 4-[(pyridin-2-ylcarbamothioyl)amino]benzoate
CID 769409
Ethyl 2-aminoquinoline-3-carboxylate
CID 283477
Ethyl 4-{[(4,6-dimethylpyridin-2-yl)carbamothioyl]amino}benzoate
CID 970961
Ethyl 7,7-dimethyl-2-(prop-2-enylcarbamothioylamino)-5,8-dihydropyrano[4,3-b]pyridine-3-carboxylate
CID 1893984
Ethyl 4-({[(6-amino-2-pyridinyl)amino]carbothioyl}amino)benzoate
CID 2731258
Ethyl 4-{[(6-methylpyridin-2-yl)carbamothioyl]amino}benzoate
CID 3342377
2-[3-(2-Methyl-allyl)-thioureido]-5,6,7,8-tetrahydro-quinoline-3-carboxylic acid ethyl ester
CID 3751938
ethyl 2-amino-7-ethyl-7-methyl-7,8-dihydro-5H-pyrano[4,3-b]pyridine-3-carboxylate
CID 3754294
Ethyl 6-(butylamino)-5-cyano-2-phenylnicotinate
CID 3393240
Ethyl 5-cyano-2-phenyl-6-(propylamino)nicotinate
CID 3644194

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(ethylcarbamothioylamino)-5,6,7,8-tetrahydroquinoline-3-carboxylate?
The IUPAC name of ethyl 2-(ethylcarbamothioylamino)-5,6,7,8-tetrahydroquinoline-3-carboxylate (CID 4302834) is ethyl 2-(ethylcarbamothioylamino)-5,6,7,8-tetrahydroquinoline-3-carboxylate.
What is the SMILES notation for ethyl 2-(ethylcarbamothioylamino)-5,6,7,8-tetrahydroquinoline-3-carboxylate?
The canonical SMILES for ethyl 2-(ethylcarbamothioylamino)-5,6,7,8-tetrahydroquinoline-3-carboxylate is CCNC(=S)Nc1nc2c(cc1C(=O)OCC)CCCC2.
What is the InChIKey of ethyl 2-(ethylcarbamothioylamino)-5,6,7,8-tetrahydroquinoline-3-carboxylate?
The InChIKey is SOQFGPROKRZZFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O2S/c1-3-16-15(21)18-13-11(14(19)20-4-2)9-10-7-5-6-8-12(10)17-13/h9H,3-8H2,1-2H3,(H2,16,17,18,21).
What are the key properties of ethyl 2-(ethylcarbamothioylamino)-5,6,7,8-tetrahydroquinoline-3-carboxylate?
ethyl 2-(ethylcarbamothioylamino)-5,6,7,8-tetrahydroquinoline-3-carboxylate has a molecular weight of 307.42 g/mol, XLogP of 2.44, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(ethylcarbamothioylamino)-5,6,7,8-tetrahydroquinoline-3-carboxylate is sourced from PubChem (CID 4302834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).