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

C16H15ClN2S — CID 2796632

IUPACN-(3-chlorophenyl)-3,4-dihydro-2H-quinoline-1-carbothioamide
SMILESS=C(Nc1cccc(Cl)c1)N1CCCc2ccccc21
InChIInChI=1S/C16H15ClN2S/c17-13-7-3-8-14(11-13)18-16(20)19-10-4-6-12-5-1-2-9-15(12)19/h1-3,5,7-9,11H,4,6,10H2,(H,18,20)
InChIKeyPUWRKEPBNZQYFG-UHFFFAOYSA-N
MW302.83 g/mol
LogP4.49
Rot. Bonds1

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

N-(3-chlorophenyl)-3,4-dihydro-2H-quinoline-1-carbothioamide (PubChem CID 2796632) has the molecular formula C16H15ClN2S and a molecular weight of 302.83 g/mol. Its IUPAC name is N-(3-chlorophenyl)-3,4-dihydro-2H-quinoline-1-carbothioamide.

Molecular Properties

Compound NameN-(3-chlorophenyl)-3,4-dihydro-2H-quinoline-1-carbothioamide
PubChem CID2796632
Molecular FormulaC16H15ClN2S
Molecular Weight302.83 g/mol
Exact Mass302.06
IUPAC NameN-(3-chlorophenyl)-3,4-dihydro-2H-quinoline-1-carbothioamide
SMILESS=C(Nc1cccc(Cl)c1)N1CCCc2ccccc21
InChIInChI=1S/C16H15ClN2S/c17-13-7-3-8-14(11-13)18-16(20)19-10-4-6-12-5-1-2-9-15(12)19/h1-3,5,7-9,11H,4,6,10H2,(H,18,20)
InChIKeyPUWRKEPBNZQYFG-UHFFFAOYSA-N
XLogP4.49
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.83
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-3,4-dihydro-2H-quinoline-1-carbothioamide?
The IUPAC name of N-(3-chlorophenyl)-3,4-dihydro-2H-quinoline-1-carbothioamide (CID 2796632) is N-(3-chlorophenyl)-3,4-dihydro-2H-quinoline-1-carbothioamide.
What is the SMILES notation for N-(3-chlorophenyl)-3,4-dihydro-2H-quinoline-1-carbothioamide?
The canonical SMILES for N-(3-chlorophenyl)-3,4-dihydro-2H-quinoline-1-carbothioamide is S=C(Nc1cccc(Cl)c1)N1CCCc2ccccc21.
What is the InChIKey of N-(3-chlorophenyl)-3,4-dihydro-2H-quinoline-1-carbothioamide?
The InChIKey is PUWRKEPBNZQYFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2S/c17-13-7-3-8-14(11-13)18-16(20)19-10-4-6-12-5-1-2-9-15(12)19/h1-3,5,7-9,11H,4,6,10H2,(H,18,20).
What are the key properties of N-(3-chlorophenyl)-3,4-dihydro-2H-quinoline-1-carbothioamide?
N-(3-chlorophenyl)-3,4-dihydro-2H-quinoline-1-carbothioamide has a molecular weight of 302.83 g/mol, XLogP of 4.49, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-3,4-dihydro-2H-quinoline-1-carbothioamide is sourced from PubChem (CID 2796632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).