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

C12H16FN3OS — CID 115368202

IUPAC3-(4-carbamothioyl-3-fluoroanilino)-N,N-dimethylpropanamide
SMILESCN(C)C(=O)CCNc1ccc(C(N)=S)c(F)c1
InChIInChI=1S/C12H16FN3OS/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)
InChIKeyQIZWPPSGPZKVGI-UHFFFAOYSA-N
MW269.35 g/mol
LogP1.35
Rot. Bonds5

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

3-(4-carbamothioyl-3-fluoroanilino)-N,N-dimethylpropanamide (PubChem CID 115368202) has the molecular formula C12H16FN3OS and a molecular weight of 269.35 g/mol. Its IUPAC name is 3-(4-carbamothioyl-3-fluoroanilino)-N,N-dimethylpropanamide.

Molecular Properties

Compound Name3-(4-carbamothioyl-3-fluoroanilino)-N,N-dimethylpropanamide
PubChem CID115368202
Molecular FormulaC12H16FN3OS
Molecular Weight269.35 g/mol
Exact Mass269.10
IUPAC Name3-(4-carbamothioyl-3-fluoroanilino)-N,N-dimethylpropanamide
SMILESCN(C)C(=O)CCNc1ccc(C(N)=S)c(F)c1
InChIInChI=1S/C12H16FN3OS/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)
InChIKeyQIZWPPSGPZKVGI-UHFFFAOYSA-N
XLogP1.35
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.35
LogP ≤ 51.35
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-chloroanilino)-N,N-dimethylpropanamide
CID 55153574
3-(4-chloroanilino)-N,N-dimethylpropanamide
CID 60960793
3-[(4-carbamothioylquinolin-2-yl)amino]-N,N-dimethylpropanamide
CID 63886113
2-fluoro-4-[2-(4-hydroxyphenyl)ethylamino]benzenecarbothioamide
CID 115367994
3-(4-tert-butylanilino)-N,N-dimethylpropanamide
CID 54879290
3-(4-acetamidoanilino)-N,N-dimethylpropanamide
CID 54879243
3-anilino-N,N-dimethylpropanamide
CID 60961994
N-(4-carbamothioyl-3-fluorophenyl)formamide
CID 130729707
4-[[3-(dimethylamino)-3-oxopropyl]amino]benzoic acid
CID 62230699
3-(4-acetylanilino)-N,N-dimethylpropanamide
CID 114468155
4-(2-cyclopentyloxyethylamino)-2-fluorobenzenecarbothioamide
CID 115368354
4-(3,4-difluoroanilino)-2-fluorobenzenecarbothioamide
CID 115367816

Frequently Asked Questions

What is the IUPAC name of 3-(4-carbamothioyl-3-fluoroanilino)-N,N-dimethylpropanamide?
The IUPAC name of 3-(4-carbamothioyl-3-fluoroanilino)-N,N-dimethylpropanamide (CID 115368202) is 3-(4-carbamothioyl-3-fluoroanilino)-N,N-dimethylpropanamide.
What is the SMILES notation for 3-(4-carbamothioyl-3-fluoroanilino)-N,N-dimethylpropanamide?
The canonical SMILES for 3-(4-carbamothioyl-3-fluoroanilino)-N,N-dimethylpropanamide is CN(C)C(=O)CCNc1ccc(C(N)=S)c(F)c1.
What is the InChIKey of 3-(4-carbamothioyl-3-fluoroanilino)-N,N-dimethylpropanamide?
The InChIKey is QIZWPPSGPZKVGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FN3OS/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-fluoroanilino)-N,N-dimethylpropanamide?
3-(4-carbamothioyl-3-fluoroanilino)-N,N-dimethylpropanamide has a molecular weight of 269.35 g/mol, XLogP of 1.35, 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-fluoroanilino)-N,N-dimethylpropanamide is sourced from PubChem (CID 115368202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).