3-[(4-carbamothioylquinolin-2-yl)amino]-2,2-dimethylpropanamide

C15H18N4OS — CID 106277562

IUPAC3-[(4-carbamothioylquinolin-2-yl)amino]-2,2-dimethylpropanamide
SMILESCC(C)(CNc1cc(C(N)=S)c2ccccc2n1)C(N)=O
InChIInChI=1S/C15H18N4OS/c1-15(2,14(17)20)8-18-12-7-10(13(16)21)9-5-3-4-6-11(9)19-12/h3-7H,8H2,1-2H3,(H2,16,21)(H2,17,20)(H,18,19)
InChIKeyCWCOWAGYOVGXSQ-UHFFFAOYSA-N
MW302.40 g/mol
LogP1.79
Rot. Bonds5

About 3-[(4-carbamothioylquinolin-2-yl)amino]-2,2-dimethylpropanamide

3-[(4-carbamothioylquinolin-2-yl)amino]-2,2-dimethylpropanamide (PubChem CID 106277562) has the molecular formula C15H18N4OS and a molecular weight of 302.40 g/mol. Its IUPAC name is 3-[(4-carbamothioylquinolin-2-yl)amino]-2,2-dimethylpropanamide.

Molecular Properties

Compound Name3-[(4-carbamothioylquinolin-2-yl)amino]-2,2-dimethylpropanamide
PubChem CID106277562
Molecular FormulaC15H18N4OS
Molecular Weight302.40 g/mol
Exact Mass302.12
IUPAC Name3-[(4-carbamothioylquinolin-2-yl)amino]-2,2-dimethylpropanamide
SMILESCC(C)(CNc1cc(C(N)=S)c2ccccc2n1)C(N)=O
InChIInChI=1S/C15H18N4OS/c1-15(2,14(17)20)8-18-12-7-10(13(16)21)9-5-3-4-6-11(9)19-12/h3-7H,8H2,1-2H3,(H2,16,21)(H2,17,20)(H,18,19)
InChIKeyCWCOWAGYOVGXSQ-UHFFFAOYSA-N
XLogP1.79
TPSA94.03 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 51.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-(dimethylamino)-2-methylpropyl]amino]quinoline-4-carbothioamide
CID 63886284
2-(tert-butylamino)quinoline-4-carbothioamide
CID 63885506
2-(methylamino)quinoline-4-carbothioamide
CID 63886082
3-[(4-carbamothioylquinolin-2-yl)amino]-N,N-dimethylpropanamide
CID 63886113
2,2-dimethyl-3-(quinolin-2-ylamino)propanamide
CID 113224831
2-(2-methylbutan-2-ylamino)quinoline-4-carbothioamide
CID 63885317
2-[(3-hydroxy-2,2-dimethylpropyl)amino]quinoline-4-carboxylic acid
CID 115360551
2-(4-methoxybutylamino)quinoline-4-carbothioamide
CID 63886112
2-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)quinoline-4-carboxamide
CID 106280040
2-(2-aminopropylamino)quinoline-4-carboxamide
CID 63884670
2-[(4-methyl-1,3-thiazol-2-yl)methylamino]quinoline-4-carbothioamide
CID 63886101
ethyl 3-[(4-carbamoylquinolin-2-yl)amino]propanoate
CID 63885421

Frequently Asked Questions

What is the IUPAC name of 3-[(4-carbamothioylquinolin-2-yl)amino]-2,2-dimethylpropanamide?
The IUPAC name of 3-[(4-carbamothioylquinolin-2-yl)amino]-2,2-dimethylpropanamide (CID 106277562) is 3-[(4-carbamothioylquinolin-2-yl)amino]-2,2-dimethylpropanamide.
What is the SMILES notation for 3-[(4-carbamothioylquinolin-2-yl)amino]-2,2-dimethylpropanamide?
The canonical SMILES for 3-[(4-carbamothioylquinolin-2-yl)amino]-2,2-dimethylpropanamide is CC(C)(CNc1cc(C(N)=S)c2ccccc2n1)C(N)=O.
What is the InChIKey of 3-[(4-carbamothioylquinolin-2-yl)amino]-2,2-dimethylpropanamide?
The InChIKey is CWCOWAGYOVGXSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4OS/c1-15(2,14(17)20)8-18-12-7-10(13(16)21)9-5-3-4-6-11(9)19-12/h3-7H,8H2,1-2H3,(H2,16,21)(H2,17,20)(H,18,19).
What are the key properties of 3-[(4-carbamothioylquinolin-2-yl)amino]-2,2-dimethylpropanamide?
3-[(4-carbamothioylquinolin-2-yl)amino]-2,2-dimethylpropanamide has a molecular weight of 302.40 g/mol, XLogP of 1.79, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-carbamothioylquinolin-2-yl)amino]-2,2-dimethylpropanamide is sourced from PubChem (CID 106277562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).