N-[(2-methylquinolin-5-yl)carbamothioyl]-4-propoxybenzamide

C21H21N3O2S — CID 17018382

IUPACN-[(2-methylquinolin-5-yl)carbamothioyl]-4-propoxybenzamide
SMILESCCCOc1ccc(C(=O)NC(=S)Nc2cccc3nc(C)ccc23)cc1
InChIInChI=1S/C21H21N3O2S/c1-3-13-26-16-10-8-15(9-11-16)20(25)24-21(27)23-19-6-4-5-18-17(19)12-7-14(2)22-18/h4-12H,3,13H2,1-2H3,(H2,23,24,25,27)
InChIKeyUZZVQNAZPVXXHX-UHFFFAOYSA-N
MW379.49 g/mol
LogP4.46
Rot. Bonds5

About N-[(2-methylquinolin-5-yl)carbamothioyl]-4-propoxybenzamide

N-[(2-methylquinolin-5-yl)carbamothioyl]-4-propoxybenzamide (PubChem CID 17018382) has the molecular formula C21H21N3O2S and a molecular weight of 379.49 g/mol. Its IUPAC name is N-[(2-methylquinolin-5-yl)carbamothioyl]-4-propoxybenzamide.

Molecular Properties

Compound NameN-[(2-methylquinolin-5-yl)carbamothioyl]-4-propoxybenzamide
PubChem CID17018382
Molecular FormulaC21H21N3O2S
Molecular Weight379.49 g/mol
Exact Mass379.14
IUPAC NameN-[(2-methylquinolin-5-yl)carbamothioyl]-4-propoxybenzamide
SMILESCCCOc1ccc(C(=O)NC(=S)Nc2cccc3nc(C)ccc23)cc1
InChIInChI=1S/C21H21N3O2S/c1-3-13-26-16-10-8-15(9-11-16)20(25)24-21(27)23-19-6-4-5-18-17(19)12-7-14(2)22-18/h4-12H,3,13H2,1-2H3,(H2,23,24,25,27)
InChIKeyUZZVQNAZPVXXHX-UHFFFAOYSA-N
XLogP4.46
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 ≤ 54.46
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

N-[(2-methylquinolin-5-yl)carbamothioyl]-4-propan-2-yloxybenzamide
CID 17313819
3,4-dimethyl-N-[(2-methylquinolin-5-yl)carbamothioyl]benzamide
CID 17335812
2,4-dimethoxy-N-[(2-methylquinolin-5-yl)carbamothioyl]benzamide
CID 17099334
2-[(4-propoxybenzoyl)carbamothioylamino]benzoate
CID 2294416
N-[(4-methoxyphenyl)carbamothioyl]-4-propoxybenzamide
CID 2283977
N-[(3-methylphenyl)carbamothioyl]-4-propoxybenzamide
CID 2289109
N-[[2-methyl-3-(propanoylamino)phenyl]carbamothioyl]-4-(2-phenoxyethoxy)benzamide
CID 46760871
4-propoxy-N-[5-[(4-propoxybenzoyl)amino]naphthalen-1-yl]benzamide
CID 4939588
4-(2-phenoxyethoxy)-N-[(3-propoxyphenyl)carbamothioyl]benzamide
CID 17097060
N-[(5-iodo-6-methyl-2-pyridinyl)carbamothioyl]-4-propoxybenzamide
CID 22783177
N-(methylcarbamothioyl)-4-propoxybenzamide
CID 3665751
N-(2-hydroxyethyl)-2-[(4-propoxybenzoyl)carbamothioylamino]benzamide
CID 17351313

Frequently Asked Questions

What is the IUPAC name of N-[(2-methylquinolin-5-yl)carbamothioyl]-4-propoxybenzamide?
The IUPAC name of N-[(2-methylquinolin-5-yl)carbamothioyl]-4-propoxybenzamide (CID 17018382) is N-[(2-methylquinolin-5-yl)carbamothioyl]-4-propoxybenzamide.
What is the SMILES notation for N-[(2-methylquinolin-5-yl)carbamothioyl]-4-propoxybenzamide?
The canonical SMILES for N-[(2-methylquinolin-5-yl)carbamothioyl]-4-propoxybenzamide is CCCOc1ccc(C(=O)NC(=S)Nc2cccc3nc(C)ccc23)cc1.
What is the InChIKey of N-[(2-methylquinolin-5-yl)carbamothioyl]-4-propoxybenzamide?
The InChIKey is UZZVQNAZPVXXHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O2S/c1-3-13-26-16-10-8-15(9-11-16)20(25)24-21(27)23-19-6-4-5-18-17(19)12-7-14(2)22-18/h4-12H,3,13H2,1-2H3,(H2,23,24,25,27).
What are the key properties of N-[(2-methylquinolin-5-yl)carbamothioyl]-4-propoxybenzamide?
N-[(2-methylquinolin-5-yl)carbamothioyl]-4-propoxybenzamide has a molecular weight of 379.49 g/mol, XLogP of 4.46, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methylquinolin-5-yl)carbamothioyl]-4-propoxybenzamide is sourced from PubChem (CID 17018382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).