N-(3-nitrophenyl)-3,4-dihydro-2H-quinoline-1-carbothioamide

C16H15N3O2S — CID 19686745

IUPACN-(3-nitrophenyl)-3,4-dihydro-2H-quinoline-1-carbothioamide
SMILESO=[N+]([O-])c1cccc(NC(=S)N2CCCc3ccccc32)c1
InChIInChI=1S/C16H15N3O2S/c20-19(21)14-8-3-7-13(11-14)17-16(22)18-10-4-6-12-5-1-2-9-15(12)18/h1-3,5,7-9,11H,4,6,10H2,(H,17,22)
InChIKeyOCJKIRASAZPTGJ-UHFFFAOYSA-N
MW313.38 g/mol
LogP3.74
Rot. Bonds2

About N-(3-nitrophenyl)-3,4-dihydro-2H-quinoline-1-carbothioamide

N-(3-nitrophenyl)-3,4-dihydro-2H-quinoline-1-carbothioamide (PubChem CID 19686745) has the molecular formula C16H15N3O2S and a molecular weight of 313.38 g/mol. Its IUPAC name is N-(3-nitrophenyl)-3,4-dihydro-2H-quinoline-1-carbothioamide.

Molecular Properties

Compound NameN-(3-nitrophenyl)-3,4-dihydro-2H-quinoline-1-carbothioamide
PubChem CID19686745
Molecular FormulaC16H15N3O2S
Molecular Weight313.38 g/mol
Exact Mass313.09
IUPAC NameN-(3-nitrophenyl)-3,4-dihydro-2H-quinoline-1-carbothioamide
SMILESO=[N+]([O-])c1cccc(NC(=S)N2CCCc3ccccc32)c1
InChIInChI=1S/C16H15N3O2S/c20-19(21)14-8-3-7-13(11-14)17-16(22)18-10-4-6-12-5-1-2-9-15(12)18/h1-3,5,7-9,11H,4,6,10H2,(H,17,22)
InChIKeyOCJKIRASAZPTGJ-UHFFFAOYSA-N
XLogP3.74
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-(3-nitrophenyl)-2,3-dihydroindole-1-carbothioamide
CID 19686640
N-(2-methoxy-4-nitrophenyl)-3,4-dihydro-2H-quinoline-1-carbothioamide
CID 19686762
(2Z)-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethoxy]imino-N-(3-nitrophenyl)acetamide
CID 7666370
N-(3-ethylphenyl)-3,4-dihydro-2H-quinoline-1-carbothioamide
CID 71821627
N-(2,3-dihydroindole-1-carbothioyl)-3-nitrobenzamide
CID 916839
N-(2-chloro-5-nitrophenyl)-2,3-dihydroindole-1-carbothioamide
CID 7942829
N-(3,4-dichlorophenyl)-3,4-dihydro-2H-quinoline-1-carbothioamide
CID 19686750
N-[3-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide
CID 19299979
N-(4-bromophenyl)-3,4-dihydro-2H-quinoline-1-carbothioamide
CID 17298488
N-[3-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylphenyl]-4-nitrobenzamide
CID 19299986
N-[4-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide
CID 22782112
N-(4-methyl-2-oxochromen-7-yl)-3,4-dihydro-2H-quinoline-1-carbothioamide
CID 17373698

Frequently Asked Questions

What is the IUPAC name of N-(3-nitrophenyl)-3,4-dihydro-2H-quinoline-1-carbothioamide?
The IUPAC name of N-(3-nitrophenyl)-3,4-dihydro-2H-quinoline-1-carbothioamide (CID 19686745) is N-(3-nitrophenyl)-3,4-dihydro-2H-quinoline-1-carbothioamide.
What is the SMILES notation for N-(3-nitrophenyl)-3,4-dihydro-2H-quinoline-1-carbothioamide?
The canonical SMILES for N-(3-nitrophenyl)-3,4-dihydro-2H-quinoline-1-carbothioamide is O=[N+]([O-])c1cccc(NC(=S)N2CCCc3ccccc32)c1.
What is the InChIKey of N-(3-nitrophenyl)-3,4-dihydro-2H-quinoline-1-carbothioamide?
The InChIKey is OCJKIRASAZPTGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O2S/c20-19(21)14-8-3-7-13(11-14)17-16(22)18-10-4-6-12-5-1-2-9-15(12)18/h1-3,5,7-9,11H,4,6,10H2,(H,17,22).
What are the key properties of N-(3-nitrophenyl)-3,4-dihydro-2H-quinoline-1-carbothioamide?
N-(3-nitrophenyl)-3,4-dihydro-2H-quinoline-1-carbothioamide has a molecular weight of 313.38 g/mol, XLogP of 3.74, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-nitrophenyl)-3,4-dihydro-2H-quinoline-1-carbothioamide is sourced from PubChem (CID 19686745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).