N-[(E)-thiophen-2-ylmethylideneamino]-3,4-dihydro-2H-quinoline-1-carbothioamide

C15H15N3S2 — CID 10048967

IUPACN-[(E)-thiophen-2-ylmethylideneamino]-3,4-dihydro-2H-quinoline-1-carbothioamide
SMILESS=C(N/N=C/c1cccs1)N1CCCc2ccccc21
InChIInChI=1S/C15H15N3S2/c19-15(17-16-11-13-7-4-10-20-13)18-9-3-6-12-5-1-2-8-14(12)18/h1-2,4-5,7-8,10-11H,3,6,9H2,(H,17,19)/b16-11+
InChIKeyYEMJVINOVXJRRS-LFIBNONCSA-N
MW301.44 g/mol
LogP3.41
Rot. Bonds2

About N-[(E)-thiophen-2-ylmethylideneamino]-3,4-dihydro-2H-quinoline-1-carbothioamide

N-[(E)-thiophen-2-ylmethylideneamino]-3,4-dihydro-2H-quinoline-1-carbothioamide (PubChem CID 10048967) has the molecular formula C15H15N3S2 and a molecular weight of 301.44 g/mol. Its IUPAC name is N-[(E)-thiophen-2-ylmethylideneamino]-3,4-dihydro-2H-quinoline-1-carbothioamide.

Molecular Properties

Compound NameN-[(E)-thiophen-2-ylmethylideneamino]-3,4-dihydro-2H-quinoline-1-carbothioamide
PubChem CID10048967
Molecular FormulaC15H15N3S2
Molecular Weight301.44 g/mol
Exact Mass301.07
IUPAC NameN-[(E)-thiophen-2-ylmethylideneamino]-3,4-dihydro-2H-quinoline-1-carbothioamide
SMILESS=C(N/N=C/c1cccs1)N1CCCc2ccccc21
InChIInChI=1S/C15H15N3S2/c19-15(17-16-11-13-7-4-10-20-13)18-9-3-6-12-5-1-2-8-14(12)18/h1-2,4-5,7-8,10-11H,3,6,9H2,(H,17,19)/b16-11+
InChIKeyYEMJVINOVXJRRS-LFIBNONCSA-N
XLogP3.41
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.44
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-thiophen-2-ylmethylideneamino]-3,4-dihydro-2H-quinoline-1-carbothioamide?
The IUPAC name of N-[(E)-thiophen-2-ylmethylideneamino]-3,4-dihydro-2H-quinoline-1-carbothioamide (CID 10048967) is N-[(E)-thiophen-2-ylmethylideneamino]-3,4-dihydro-2H-quinoline-1-carbothioamide.
What is the SMILES notation for N-[(E)-thiophen-2-ylmethylideneamino]-3,4-dihydro-2H-quinoline-1-carbothioamide?
The canonical SMILES for N-[(E)-thiophen-2-ylmethylideneamino]-3,4-dihydro-2H-quinoline-1-carbothioamide is S=C(N/N=C/c1cccs1)N1CCCc2ccccc21.
What is the InChIKey of N-[(E)-thiophen-2-ylmethylideneamino]-3,4-dihydro-2H-quinoline-1-carbothioamide?
The InChIKey is YEMJVINOVXJRRS-LFIBNONCSA-N. The full InChI is InChI=1S/C15H15N3S2/c19-15(17-16-11-13-7-4-10-20-13)18-9-3-6-12-5-1-2-8-14(12)18/h1-2,4-5,7-8,10-11H,3,6,9H2,(H,17,19)/b16-11+.
What are the key properties of N-[(E)-thiophen-2-ylmethylideneamino]-3,4-dihydro-2H-quinoline-1-carbothioamide?
N-[(E)-thiophen-2-ylmethylideneamino]-3,4-dihydro-2H-quinoline-1-carbothioamide has a molecular weight of 301.44 g/mol, XLogP of 3.41, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-thiophen-2-ylmethylideneamino]-3,4-dihydro-2H-quinoline-1-carbothioamide is sourced from PubChem (CID 10048967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).