N-(4-ethoxyphenyl)quinoline-2-carbothioamide

C18H16N2OS — CID 797143

IUPACN-(4-ethoxyphenyl)quinoline-2-carbothioamide
SMILESCCOc1ccc(NC(=S)c2ccc3ccccc3n2)cc1
InChIInChI=1S/C18H16N2OS/c1-2-21-15-10-8-14(9-11-15)19-18(22)17-12-7-13-5-3-4-6-16(13)20-17/h3-12H,2H2,1H3,(H,19,22)
InChIKeyIASFJBXCNOUNBF-UHFFFAOYSA-N
MW308.41 g/mol
LogP4.42
Rot. Bonds4

About N-(4-ethoxyphenyl)quinoline-2-carbothioamide

N-(4-ethoxyphenyl)quinoline-2-carbothioamide (PubChem CID 797143) has the molecular formula C18H16N2OS and a molecular weight of 308.41 g/mol. Its IUPAC name is N-(4-ethoxyphenyl)quinoline-2-carbothioamide.

Molecular Properties

Compound NameN-(4-ethoxyphenyl)quinoline-2-carbothioamide
PubChem CID797143
Molecular FormulaC18H16N2OS
Molecular Weight308.41 g/mol
Exact Mass308.10
IUPAC NameN-(4-ethoxyphenyl)quinoline-2-carbothioamide
SMILESCCOc1ccc(NC(=S)c2ccc3ccccc3n2)cc1
InChIInChI=1S/C18H16N2OS/c1-2-21-15-10-8-14(9-11-15)19-18(22)17-12-7-13-5-3-4-6-16(13)20-17/h3-12H,2H2,1H3,(H,19,22)
InChIKeyIASFJBXCNOUNBF-UHFFFAOYSA-N
XLogP4.42
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.41
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Ethacridine
CID 2017
4-Methoxy-2-Phenylquinoline
CID 826247
7-Methoxytacrine
CID 119053
9-Amino-2-methoxyacridine
CID 18867
Acridine, 9-(p-anisidino)-
CID 43640
6-Ethoxy-2-methylquinoline
CID 81118
4-[1-(4-Methoxyphenyl)ethenyl]-2-methylquinoline
CID 91971313
N-(4-methoxyphenyl)-4-methylquinolin-2-amine
CID 812368
N-(4-ethoxyphenyl)-2,8-dimethylquinolin-4-amine
CID 715734
N-(4-ethoxyphenyl)-2,6-dimethylquinolin-4-amine
CID 798218
2-(2-(2-Methoxyphenyl)vinyl)quinoline
CID 6279093
4-Amino-6-methoxy-2-methylquinoline
CID 774820

Frequently Asked Questions

What is the IUPAC name of N-(4-ethoxyphenyl)quinoline-2-carbothioamide?
The IUPAC name of N-(4-ethoxyphenyl)quinoline-2-carbothioamide (CID 797143) is N-(4-ethoxyphenyl)quinoline-2-carbothioamide.
What is the SMILES notation for N-(4-ethoxyphenyl)quinoline-2-carbothioamide?
The canonical SMILES for N-(4-ethoxyphenyl)quinoline-2-carbothioamide is CCOc1ccc(NC(=S)c2ccc3ccccc3n2)cc1.
What is the InChIKey of N-(4-ethoxyphenyl)quinoline-2-carbothioamide?
The InChIKey is IASFJBXCNOUNBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2OS/c1-2-21-15-10-8-14(9-11-15)19-18(22)17-12-7-13-5-3-4-6-16(13)20-17/h3-12H,2H2,1H3,(H,19,22).
What are the key properties of N-(4-ethoxyphenyl)quinoline-2-carbothioamide?
N-(4-ethoxyphenyl)quinoline-2-carbothioamide has a molecular weight of 308.41 g/mol, XLogP of 4.42, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethoxyphenyl)quinoline-2-carbothioamide is sourced from PubChem (CID 797143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).