3-(4-carbamothioyl-3-chloroanilino)-N,N-dimethylpropanamide

C12H16ClN3OS — CID 55153574

IUPAC3-(4-carbamothioyl-3-chloroanilino)-N,N-dimethylpropanamide
SMILESCN(C)C(=O)CCNc1ccc(C(N)=S)c(Cl)c1
InChIInChI=1S/C12H16ClN3OS/c1-16(2)11(17)5-6-15-8-3-4-9(12(14)18)10(13)7-8/h3-4,7,15H,5-6H2,1-2H3,(H2,14,18)
InChIKeyPTAUUPILZBWBBI-UHFFFAOYSA-N
MW285.80 g/mol
LogP1.86
Rot. Bonds5

About 3-(4-carbamothioyl-3-chloroanilino)-N,N-dimethylpropanamide

3-(4-carbamothioyl-3-chloroanilino)-N,N-dimethylpropanamide (PubChem CID 55153574) has the molecular formula C12H16ClN3OS and a molecular weight of 285.80 g/mol. Its IUPAC name is 3-(4-carbamothioyl-3-chloroanilino)-N,N-dimethylpropanamide.

Molecular Properties

Compound Name3-(4-carbamothioyl-3-chloroanilino)-N,N-dimethylpropanamide
PubChem CID55153574
Molecular FormulaC12H16ClN3OS
Molecular Weight285.80 g/mol
Exact Mass285.07
IUPAC Name3-(4-carbamothioyl-3-chloroanilino)-N,N-dimethylpropanamide
SMILESCN(C)C(=O)CCNc1ccc(C(N)=S)c(Cl)c1
InChIInChI=1S/C12H16ClN3OS/c1-16(2)11(17)5-6-15-8-3-4-9(12(14)18)10(13)7-8/h3-4,7,15H,5-6H2,1-2H3,(H2,14,18)
InChIKeyPTAUUPILZBWBBI-UHFFFAOYSA-N
XLogP1.86
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.80
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(4-carbamothioyl-3-fluoroanilino)-N,N-dimethylpropanamide
CID 115368202
2-(4-carbamothioyl-3-chloroanilino)ethylurea
CID 83121142
2-chloro-4-[3-(diethylamino)propylamino]benzenecarbothioamide
CID 62949281
2-chloro-4-(3,3,3-trifluoropropylamino)benzenecarbothioamide
CID 63226817
2-[2-(4-carbamothioyl-3-chloroanilino)ethoxy]acetamide
CID 106237332
3-(4-chloroanilino)-N,N-dimethylpropanamide
CID 60960793
2-chloro-4-(2-methylpropylamino)benzenecarbothioamide
CID 62948609
3-[(4-carbamothioylquinolin-2-yl)amino]-N,N-dimethylpropanamide
CID 63886113
2-chloro-4-(5,5,5-trifluoropentylamino)benzenecarbothioamide
CID 115519923
2-chloro-4-[2-(4-chlorophenyl)ethylamino]benzenecarbothioamide
CID 62947787
4-(4-carbamoyl-3-chloroanilino)butanoic acid
CID 62945162
2-(4-carbamothioyl-3-chloro-N-propylanilino)-N,N-dimethylacetamide
CID 62948300

Frequently Asked Questions

What is the IUPAC name of 3-(4-carbamothioyl-3-chloroanilino)-N,N-dimethylpropanamide?
The IUPAC name of 3-(4-carbamothioyl-3-chloroanilino)-N,N-dimethylpropanamide (CID 55153574) is 3-(4-carbamothioyl-3-chloroanilino)-N,N-dimethylpropanamide.
What is the SMILES notation for 3-(4-carbamothioyl-3-chloroanilino)-N,N-dimethylpropanamide?
The canonical SMILES for 3-(4-carbamothioyl-3-chloroanilino)-N,N-dimethylpropanamide is CN(C)C(=O)CCNc1ccc(C(N)=S)c(Cl)c1.
What is the InChIKey of 3-(4-carbamothioyl-3-chloroanilino)-N,N-dimethylpropanamide?
The InChIKey is PTAUUPILZBWBBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN3OS/c1-16(2)11(17)5-6-15-8-3-4-9(12(14)18)10(13)7-8/h3-4,7,15H,5-6H2,1-2H3,(H2,14,18).
What are the key properties of 3-(4-carbamothioyl-3-chloroanilino)-N,N-dimethylpropanamide?
3-(4-carbamothioyl-3-chloroanilino)-N,N-dimethylpropanamide has a molecular weight of 285.80 g/mol, XLogP of 1.86, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-carbamothioyl-3-chloroanilino)-N,N-dimethylpropanamide is sourced from PubChem (CID 55153574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).