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

C15H18N4OS — CID 63886113

IUPAC3-[(4-carbamothioylquinolin-2-yl)amino]-N,N-dimethylpropanamide
SMILESCN(C)C(=O)CCNc1cc(C(N)=S)c2ccccc2n1
InChIInChI=1S/C15H18N4OS/c1-19(2)14(20)7-8-17-13-9-11(15(16)21)10-5-3-4-6-12(10)18-13/h3-6,9H,7-8H2,1-2H3,(H2,16,21)(H,17,18)
InChIKeyPLZSSZFPHGQDSF-UHFFFAOYSA-N
MW302.40 g/mol
LogP1.76
Rot. Bonds5

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

3-[(4-carbamothioylquinolin-2-yl)amino]-N,N-dimethylpropanamide (PubChem CID 63886113) has the molecular formula C15H18N4OS and a molecular weight of 302.40 g/mol. Its IUPAC name is 3-[(4-carbamothioylquinolin-2-yl)amino]-N,N-dimethylpropanamide.

Molecular Properties

Compound Name3-[(4-carbamothioylquinolin-2-yl)amino]-N,N-dimethylpropanamide
PubChem CID63886113
Molecular FormulaC15H18N4OS
Molecular Weight302.40 g/mol
Exact Mass302.12
IUPAC Name3-[(4-carbamothioylquinolin-2-yl)amino]-N,N-dimethylpropanamide
SMILESCN(C)C(=O)CCNc1cc(C(N)=S)c2ccccc2n1
InChIInChI=1S/C15H18N4OS/c1-19(2)14(20)7-8-17-13-9-11(15(16)21)10-5-3-4-6-12(10)18-13/h3-6,9H,7-8H2,1-2H3,(H2,16,21)(H,17,18)
InChIKeyPLZSSZFPHGQDSF-UHFFFAOYSA-N
XLogP1.76
TPSA71.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 51.76
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

ethyl 3-[(4-carbamoylquinolin-2-yl)amino]propanoate
CID 63885421
3-[(4-carbamothioylquinolin-2-yl)amino]-2,2-dimethylpropanamide
CID 106277562
2-[[2-(dimethylamino)-2-methylpropyl]amino]quinoline-4-carbothioamide
CID 63886284
2-(4-methoxybutylamino)quinoline-4-carbothioamide
CID 63886112
2-(methylamino)quinoline-4-carbothioamide
CID 63886082
2-(2-methylbutan-2-ylamino)quinoline-4-carbothioamide
CID 63885317
2-[2-(1,3-thiazol-2-yl)ethylamino]quinoline-4-carbothioamide
CID 63884768
2-(tert-butylamino)quinoline-4-carbothioamide
CID 63885506
3-(4-carbamothioyl-3-chloroanilino)-N,N-dimethylpropanamide
CID 55153574
2-(2-aminopropylamino)quinoline-4-carboxamide
CID 63884670
3-(4-carbamothioyl-3-fluoroanilino)-N,N-dimethylpropanamide
CID 115368202
2-[(4-methyl-1,3-thiazol-2-yl)methylamino]quinoline-4-carbothioamide
CID 63886101

Frequently Asked Questions

What is the IUPAC name of 3-[(4-carbamothioylquinolin-2-yl)amino]-N,N-dimethylpropanamide?
The IUPAC name of 3-[(4-carbamothioylquinolin-2-yl)amino]-N,N-dimethylpropanamide (CID 63886113) is 3-[(4-carbamothioylquinolin-2-yl)amino]-N,N-dimethylpropanamide.
What is the SMILES notation for 3-[(4-carbamothioylquinolin-2-yl)amino]-N,N-dimethylpropanamide?
The canonical SMILES for 3-[(4-carbamothioylquinolin-2-yl)amino]-N,N-dimethylpropanamide is CN(C)C(=O)CCNc1cc(C(N)=S)c2ccccc2n1.
What is the InChIKey of 3-[(4-carbamothioylquinolin-2-yl)amino]-N,N-dimethylpropanamide?
The InChIKey is PLZSSZFPHGQDSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4OS/c1-19(2)14(20)7-8-17-13-9-11(15(16)21)10-5-3-4-6-12(10)18-13/h3-6,9H,7-8H2,1-2H3,(H2,16,21)(H,17,18).
What are the key properties of 3-[(4-carbamothioylquinolin-2-yl)amino]-N,N-dimethylpropanamide?
3-[(4-carbamothioylquinolin-2-yl)amino]-N,N-dimethylpropanamide has a molecular weight of 302.40 g/mol, XLogP of 1.76, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-carbamothioylquinolin-2-yl)amino]-N,N-dimethylpropanamide is sourced from PubChem (CID 63886113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).