4-(2-methylpropoxy)-N-(quinolin-8-ylcarbamothioyl)benzamide

C21H21N3O2S — CID 3413921

IUPAC4-(2-methylpropoxy)-N-(quinolin-8-ylcarbamothioyl)benzamide
SMILESCC(C)COc1ccc(C(=O)NC(=S)Nc2cccc3cccnc23)cc1
InChIInChI=1S/C21H21N3O2S/c1-14(2)13-26-17-10-8-16(9-11-17)20(25)24-21(27)23-18-7-3-5-15-6-4-12-22-19(15)18/h3-12,14H,13H2,1-2H3,(H2,23,24,25,27)
InChIKeyGFUJQBZNWZCHGA-UHFFFAOYSA-N
MW379.49 g/mol
LogP4.40
Rot. Bonds5

About 4-(2-methylpropoxy)-N-(quinolin-8-ylcarbamothioyl)benzamide

4-(2-methylpropoxy)-N-(quinolin-8-ylcarbamothioyl)benzamide (PubChem CID 3413921) has the molecular formula C21H21N3O2S and a molecular weight of 379.49 g/mol. Its IUPAC name is 4-(2-methylpropoxy)-N-(quinolin-8-ylcarbamothioyl)benzamide.

Molecular Properties

Compound Name4-(2-methylpropoxy)-N-(quinolin-8-ylcarbamothioyl)benzamide
PubChem CID3413921
Molecular FormulaC21H21N3O2S
Molecular Weight379.49 g/mol
Exact Mass379.14
IUPAC Name4-(2-methylpropoxy)-N-(quinolin-8-ylcarbamothioyl)benzamide
SMILESCC(C)COc1ccc(C(=O)NC(=S)Nc2cccc3cccnc23)cc1
InChIInChI=1S/C21H21N3O2S/c1-14(2)13-26-17-10-8-16(9-11-17)20(25)24-21(27)23-18-7-3-5-15-6-4-12-22-19(15)18/h3-12,14H,13H2,1-2H3,(H2,23,24,25,27)
InChIKeyGFUJQBZNWZCHGA-UHFFFAOYSA-N
XLogP4.40
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.49
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-methoxy-N-(quinolin-8-ylcarbamothioyl)benzamide
CID 952487
4-phenylmethoxy-N-(quinolin-8-ylcarbamothioyl)benzamide
CID 3896580
N-[(2,3-dichlorophenyl)carbamothioyl]-4-(2-methylpropoxy)benzamide
CID 4937480
N-methyl-2-[[4-(2-methylpropoxy)benzoyl]carbamothioylamino]benzamide
CID 17354128
N,N-dimethyl-2-[[4-(2-methylpropoxy)benzoyl]carbamothioylamino]benzamide
CID 4937584
4-methoxy-N-[[2-(2-methylpropoxy)phenyl]carbamothioyl]benzamide
CID 17074352
N-butan-2-yl-2-[[4-(2-methylpropoxy)benzoyl]carbamothioylamino]benzamide
CID 17151378
N-[(2,5-dimethoxyphenyl)carbamothioyl]-4-(2-methylpropoxy)benzamide
CID 4937376
N-[(3,5-dichloro-2-hydroxyphenyl)carbamothioyl]-4-(2-methylpropoxy)benzamide
CID 22776079
N-[(4-benzamidophenyl)carbamothioyl]-4-(2-methylpropoxy)benzamide
CID 17235735
3-fluoro-N-(quinolin-8-ylcarbamothioyl)benzamide
CID 4647697
4-(2-methylpropoxy)-N-[[2-(pyrrolidine-1-carbonyl)phenyl]carbamothioyl]benzamide
CID 4937538

Frequently Asked Questions

What is the IUPAC name of 4-(2-methylpropoxy)-N-(quinolin-8-ylcarbamothioyl)benzamide?
The IUPAC name of 4-(2-methylpropoxy)-N-(quinolin-8-ylcarbamothioyl)benzamide (CID 3413921) is 4-(2-methylpropoxy)-N-(quinolin-8-ylcarbamothioyl)benzamide.
What is the SMILES notation for 4-(2-methylpropoxy)-N-(quinolin-8-ylcarbamothioyl)benzamide?
The canonical SMILES for 4-(2-methylpropoxy)-N-(quinolin-8-ylcarbamothioyl)benzamide is CC(C)COc1ccc(C(=O)NC(=S)Nc2cccc3cccnc23)cc1.
What is the InChIKey of 4-(2-methylpropoxy)-N-(quinolin-8-ylcarbamothioyl)benzamide?
The InChIKey is GFUJQBZNWZCHGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O2S/c1-14(2)13-26-17-10-8-16(9-11-17)20(25)24-21(27)23-18-7-3-5-15-6-4-12-22-19(15)18/h3-12,14H,13H2,1-2H3,(H2,23,24,25,27).
What are the key properties of 4-(2-methylpropoxy)-N-(quinolin-8-ylcarbamothioyl)benzamide?
4-(2-methylpropoxy)-N-(quinolin-8-ylcarbamothioyl)benzamide has a molecular weight of 379.49 g/mol, XLogP of 4.40, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylpropoxy)-N-(quinolin-8-ylcarbamothioyl)benzamide is sourced from PubChem (CID 3413921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).