ethyl 3-[3-(3,4-dihydro-2H-quinolin-1-yl)propylcarbamothioylamino]benzoate

C22H27N3O2S — CID 100742115

IUPACethyl 3-[3-(3,4-dihydro-2H-quinolin-1-yl)propylcarbamothioylamino]benzoate
SMILESCCOC(=O)c1cccc(NC(=S)NCCCN2CCCc3ccccc32)c1
InChIInChI=1S/C22H27N3O2S/c1-2-27-21(26)18-9-5-11-19(16-18)24-22(28)23-13-7-15-25-14-6-10-17-8-3-4-12-20(17)25/h3-5,8-9,11-12,16H,2,6-7,10,13-15H2,1H3,(H2,23,24,28)
InChIKeyBVIDIKKFSOQLER-UHFFFAOYSA-N
MW397.54 g/mol
LogP3.99
Rot. Bonds7

About ethyl 3-[3-(3,4-dihydro-2H-quinolin-1-yl)propylcarbamothioylamino]benzoate

ethyl 3-[3-(3,4-dihydro-2H-quinolin-1-yl)propylcarbamothioylamino]benzoate (PubChem CID 100742115) has the molecular formula C22H27N3O2S and a molecular weight of 397.54 g/mol. Its IUPAC name is ethyl 3-[3-(3,4-dihydro-2H-quinolin-1-yl)propylcarbamothioylamino]benzoate.

Molecular Properties

Compound Nameethyl 3-[3-(3,4-dihydro-2H-quinolin-1-yl)propylcarbamothioylamino]benzoate
PubChem CID100742115
Molecular FormulaC22H27N3O2S
Molecular Weight397.54 g/mol
Exact Mass397.18
IUPAC Nameethyl 3-[3-(3,4-dihydro-2H-quinolin-1-yl)propylcarbamothioylamino]benzoate
SMILESCCOC(=O)c1cccc(NC(=S)NCCCN2CCCc3ccccc32)c1
InChIInChI=1S/C22H27N3O2S/c1-2-27-21(26)18-9-5-11-19(16-18)24-22(28)23-13-7-15-25-14-6-10-17-8-3-4-12-20(17)25/h3-5,8-9,11-12,16H,2,6-7,10,13-15H2,1H3,(H2,23,24,28)
InChIKeyBVIDIKKFSOQLER-UHFFFAOYSA-N
XLogP3.99
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.54
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_urea_A(12)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(1,3-benzodioxol-5-yl)-3-[3-(3,4-dihydro-2H-quinolin-1-yl)propyl]thiourea
CID 100741827
1-[3-(2,3-dihydroindol-1-yl)propyl]-3-phenylthiourea
CID 100678118
1-[3-(3,4-dihydro-2H-quinolin-1-yl)propyl]-3-(3,5-dimethylphenyl)urea
CID 23609343
methyl 3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propylcarbamothioylamino]benzoate
CID 100741289
1-[3-(3,4-dihydro-2H-quinolin-1-yl)propyl]-3-(6-methyl-2-pyridinyl)thiourea
CID 100742318
ethyl 3-(3-imidazol-1-ylpropylcarbamothioylamino)benzoate
CID 100665007
1-[3-(2,3-dihydroindol-1-yl)propyl]-3-(4-methylphenyl)thiourea
CID 100678157
methyl 3-(3-piperidin-1-ylpropylcarbamothioylamino)benzoate
CID 100620973
methyl 3-[3-[(2S)-2-methyl-2,3-dihydroindol-1-yl]propylcarbamothioylamino]benzoate
CID 100740469
methyl 3-[3-[(2R)-2-methyl-2,3-dihydroindol-1-yl]propylcarbamothioylamino]benzoate
CID 125047844
ethyl 3-(2-cyclohexylsulfanylethylcarbamothioylamino)benzoate
CID 100602892
ethyl 3-[[4-(3,4-dihydro-2H-quinolin-1-ylmethyl)benzoyl]amino]-4-methylbenzoate
CID 92673369

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-(3,4-dihydro-2H-quinolin-1-yl)propylcarbamothioylamino]benzoate?
The IUPAC name of ethyl 3-[3-(3,4-dihydro-2H-quinolin-1-yl)propylcarbamothioylamino]benzoate (CID 100742115) is ethyl 3-[3-(3,4-dihydro-2H-quinolin-1-yl)propylcarbamothioylamino]benzoate.
What is the SMILES notation for ethyl 3-[3-(3,4-dihydro-2H-quinolin-1-yl)propylcarbamothioylamino]benzoate?
The canonical SMILES for ethyl 3-[3-(3,4-dihydro-2H-quinolin-1-yl)propylcarbamothioylamino]benzoate is CCOC(=O)c1cccc(NC(=S)NCCCN2CCCc3ccccc32)c1.
What is the InChIKey of ethyl 3-[3-(3,4-dihydro-2H-quinolin-1-yl)propylcarbamothioylamino]benzoate?
The InChIKey is BVIDIKKFSOQLER-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O2S/c1-2-27-21(26)18-9-5-11-19(16-18)24-22(28)23-13-7-15-25-14-6-10-17-8-3-4-12-20(17)25/h3-5,8-9,11-12,16H,2,6-7,10,13-15H2,1H3,(H2,23,24,28).
What are the key properties of ethyl 3-[3-(3,4-dihydro-2H-quinolin-1-yl)propylcarbamothioylamino]benzoate?
ethyl 3-[3-(3,4-dihydro-2H-quinolin-1-yl)propylcarbamothioylamino]benzoate has a molecular weight of 397.54 g/mol, XLogP of 3.99, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-(3,4-dihydro-2H-quinolin-1-yl)propylcarbamothioylamino]benzoate is sourced from PubChem (CID 100742115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).