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

C17H17N3O3S — CID 19686762

IUPACN-(2-methoxy-4-nitrophenyl)-3,4-dihydro-2H-quinoline-1-carbothioamide
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=S)N1CCCc2ccccc21
InChIInChI=1S/C17H17N3O3S/c1-23-16-11-13(20(21)22)8-9-14(16)18-17(24)19-10-4-6-12-5-2-3-7-15(12)19/h2-3,5,7-9,11H,4,6,10H2,1H3,(H,18,24)
InChIKeyULCUMIJXIAJVBX-UHFFFAOYSA-N
MW343.41 g/mol
LogP3.75
Rot. Bonds3

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

N-(2-methoxy-4-nitrophenyl)-3,4-dihydro-2H-quinoline-1-carbothioamide (PubChem CID 19686762) has the molecular formula C17H17N3O3S and a molecular weight of 343.41 g/mol. Its IUPAC name is N-(2-methoxy-4-nitrophenyl)-3,4-dihydro-2H-quinoline-1-carbothioamide.

Molecular Properties

Compound NameN-(2-methoxy-4-nitrophenyl)-3,4-dihydro-2H-quinoline-1-carbothioamide
PubChem CID19686762
Molecular FormulaC17H17N3O3S
Molecular Weight343.41 g/mol
Exact Mass343.10
IUPAC NameN-(2-methoxy-4-nitrophenyl)-3,4-dihydro-2H-quinoline-1-carbothioamide
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=S)N1CCCc2ccccc21
InChIInChI=1S/C17H17N3O3S/c1-23-16-11-13(20(21)22)8-9-14(16)18-17(24)19-10-4-6-12-5-2-3-7-15(12)19/h2-3,5,7-9,11H,4,6,10H2,1H3,(H,18,24)
InChIKeyULCUMIJXIAJVBX-UHFFFAOYSA-N
XLogP3.75
TPSA67.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.41
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

2-(3,4-dihydro-2H-quinolin-1-yl)-N-(2-methoxy-4-nitrophenyl)-2-oxoacetamide
CID 108505574
N-(2-methoxyphenyl)-6-nitro-2,3-dihydroindole-1-carbothioamide
CID 4598627
N-(3-nitrophenyl)-3,4-dihydro-2H-quinoline-1-carbothioamide
CID 19686745
(2R)-N-(2-methoxy-4-nitrophenyl)-2-methyl-2,3-dihydroindole-1-carbothioamide
CID 7470100
N-(2-methoxy-4-nitrophenyl)piperidine-1-carbothioamide
CID 19653667
N-(2-chloro-5-nitrophenyl)-2,3-dihydroindole-1-carbothioamide
CID 7942829
N-(3-nitrophenyl)-2,3-dihydroindole-1-carbothioamide
CID 19686640
N-(2-methoxy-4-nitrophenyl)-2-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)acetamide
CID 55355667
N-(2-chlorophenyl)-5-nitro-2,3-dihydroindole-1-carbothioamide
CID 2727567
N-(2-methoxy-4-nitrophenyl)-4-(4-methoxyphenyl)piperazine-1-carbothioamide
CID 19654554
3-(3,4-dihydro-2H-quinolin-1-yl)-N-(2,4-dimethoxyphenyl)-2,2-dimethyl-3-oxopropanamide
CID 108967754
2-(azepan-1-yl)-N-(2-methoxy-4-nitrophenyl)-2-oxoacetamide
CID 108512934

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxy-4-nitrophenyl)-3,4-dihydro-2H-quinoline-1-carbothioamide?
The IUPAC name of N-(2-methoxy-4-nitrophenyl)-3,4-dihydro-2H-quinoline-1-carbothioamide (CID 19686762) is N-(2-methoxy-4-nitrophenyl)-3,4-dihydro-2H-quinoline-1-carbothioamide.
What is the SMILES notation for N-(2-methoxy-4-nitrophenyl)-3,4-dihydro-2H-quinoline-1-carbothioamide?
The canonical SMILES for N-(2-methoxy-4-nitrophenyl)-3,4-dihydro-2H-quinoline-1-carbothioamide is COc1cc([N+](=O)[O-])ccc1NC(=S)N1CCCc2ccccc21.
What is the InChIKey of N-(2-methoxy-4-nitrophenyl)-3,4-dihydro-2H-quinoline-1-carbothioamide?
The InChIKey is ULCUMIJXIAJVBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O3S/c1-23-16-11-13(20(21)22)8-9-14(16)18-17(24)19-10-4-6-12-5-2-3-7-15(12)19/h2-3,5,7-9,11H,4,6,10H2,1H3,(H,18,24).
What are the key properties of N-(2-methoxy-4-nitrophenyl)-3,4-dihydro-2H-quinoline-1-carbothioamide?
N-(2-methoxy-4-nitrophenyl)-3,4-dihydro-2H-quinoline-1-carbothioamide has a molecular weight of 343.41 g/mol, XLogP of 3.75, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxy-4-nitrophenyl)-3,4-dihydro-2H-quinoline-1-carbothioamide is sourced from PubChem (CID 19686762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).