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

C21H21N3O2S — CID 17313819

IUPACN-[(2-methylquinolin-5-yl)carbamothioyl]-4-propan-2-yloxybenzamide
SMILESCc1ccc2c(NC(=S)NC(=O)c3ccc(OC(C)C)cc3)cccc2n1
InChIInChI=1S/C21H21N3O2S/c1-13(2)26-16-10-8-15(9-11-16)20(25)24-21(27)23-19-6-4-5-18-17(19)12-7-14(3)22-18/h4-13H,1-3H3,(H2,23,24,25,27)
InChIKeyLCRLXCHRMMYDSS-UHFFFAOYSA-N
MW379.49 g/mol
LogP4.46
Rot. Bonds4

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

N-[(2-methylquinolin-5-yl)carbamothioyl]-4-propan-2-yloxybenzamide (PubChem CID 17313819) 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-propan-2-yloxybenzamide.

Molecular Properties

Compound NameN-[(2-methylquinolin-5-yl)carbamothioyl]-4-propan-2-yloxybenzamide
PubChem CID17313819
Molecular FormulaC21H21N3O2S
Molecular Weight379.49 g/mol
Exact Mass379.14
IUPAC NameN-[(2-methylquinolin-5-yl)carbamothioyl]-4-propan-2-yloxybenzamide
SMILESCc1ccc2c(NC(=S)NC(=O)c3ccc(OC(C)C)cc3)cccc2n1
InChIInChI=1S/C21H21N3O2S/c1-13(2)26-16-10-8-15(9-11-16)20(25)24-21(27)23-19-6-4-5-18-17(19)12-7-14(3)22-18/h4-13H,1-3H3,(H2,23,24,25,27)
InChIKeyLCRLXCHRMMYDSS-UHFFFAOYSA-N
XLogP4.46
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
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-propoxybenzamide
CID 17018382
3,4-dimethyl-N-[(2-methylquinolin-5-yl)carbamothioyl]benzamide
CID 17335812
N-[(2,6-dimethylphenyl)carbamothioyl]-4-propan-2-yloxybenzamide
CID 823867
2-[(4-propan-2-yloxybenzoyl)carbamothioylamino]benzoic acid
CID 1327370
2,4-dimethoxy-N-[(2-methylquinolin-5-yl)carbamothioyl]benzamide
CID 17099334
N-[(2-hydroxy-5-methylphenyl)carbamothioyl]-4-propan-2-yloxybenzamide
CID 7325857
N-[(4-methylphenyl)carbamothioyl]-4-propan-2-yloxybenzamide
CID 823882
N-[[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]-4-propan-2-yloxybenzamide
CID 17104261
(E)-N-[(2-methylquinolin-5-yl)carbamothioyl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 17099142
N-[[2-(1,3-benzothiazol-2-yl)-4-iodophenyl]carbamothioyl]-4-propan-2-yloxybenzamide
CID 3248575
N-[(2,4-dichlorophenyl)carbamothioyl]-4-propan-2-yloxybenzamide
CID 1339065
3,4-dimethoxy-N-(2-methylquinolin-5-yl)benzamide
CID 2996969

Frequently Asked Questions

What is the IUPAC name of N-[(2-methylquinolin-5-yl)carbamothioyl]-4-propan-2-yloxybenzamide?
The IUPAC name of N-[(2-methylquinolin-5-yl)carbamothioyl]-4-propan-2-yloxybenzamide (CID 17313819) is N-[(2-methylquinolin-5-yl)carbamothioyl]-4-propan-2-yloxybenzamide.
What is the SMILES notation for N-[(2-methylquinolin-5-yl)carbamothioyl]-4-propan-2-yloxybenzamide?
The canonical SMILES for N-[(2-methylquinolin-5-yl)carbamothioyl]-4-propan-2-yloxybenzamide is Cc1ccc2c(NC(=S)NC(=O)c3ccc(OC(C)C)cc3)cccc2n1.
What is the InChIKey of N-[(2-methylquinolin-5-yl)carbamothioyl]-4-propan-2-yloxybenzamide?
The InChIKey is LCRLXCHRMMYDSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O2S/c1-13(2)26-16-10-8-15(9-11-16)20(25)24-21(27)23-19-6-4-5-18-17(19)12-7-14(3)22-18/h4-13H,1-3H3,(H2,23,24,25,27).
What are the key properties of N-[(2-methylquinolin-5-yl)carbamothioyl]-4-propan-2-yloxybenzamide?
N-[(2-methylquinolin-5-yl)carbamothioyl]-4-propan-2-yloxybenzamide has a molecular weight of 379.49 g/mol, XLogP of 4.46, 4 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-propan-2-yloxybenzamide is sourced from PubChem (CID 17313819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).