2-(4-carbamothioyl-2-fluoroanilino)-N-propylpropanamide

C13H18FN3OS — CID 61478178

IUPAC2-(4-carbamothioyl-2-fluoroanilino)-N-propylpropanamide
SMILESCCCNC(=O)C(C)Nc1ccc(C(N)=S)cc1F
InChIInChI=1S/C13H18FN3OS/c1-3-6-16-13(18)8(2)17-11-5-4-9(12(15)19)7-10(11)14/h4-5,7-8,17H,3,6H2,1-2H3,(H2,15,19)(H,16,18)
InChIKeySDCUDILQWCUTRL-UHFFFAOYSA-N
MW283.37 g/mol
LogP1.79
Rot. Bonds6

About 2-(4-carbamothioyl-2-fluoroanilino)-N-propylpropanamide

2-(4-carbamothioyl-2-fluoroanilino)-N-propylpropanamide (PubChem CID 61478178) has the molecular formula C13H18FN3OS and a molecular weight of 283.37 g/mol. Its IUPAC name is 2-(4-carbamothioyl-2-fluoroanilino)-N-propylpropanamide.

Molecular Properties

Compound Name2-(4-carbamothioyl-2-fluoroanilino)-N-propylpropanamide
PubChem CID61478178
Molecular FormulaC13H18FN3OS
Molecular Weight283.37 g/mol
Exact Mass283.12
IUPAC Name2-(4-carbamothioyl-2-fluoroanilino)-N-propylpropanamide
SMILESCCCNC(=O)C(C)Nc1ccc(C(N)=S)cc1F
InChIInChI=1S/C13H18FN3OS/c1-3-6-16-13(18)8(2)17-11-5-4-9(12(15)19)7-10(11)14/h4-5,7-8,17H,3,6H2,1-2H3,(H2,15,19)(H,16,18)
InChIKeySDCUDILQWCUTRL-UHFFFAOYSA-N
XLogP1.79
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 51.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-carbamothioyl-2-fluoroanilino)-N,N-dimethylpropanamide
CID 54950945
5-amino-2-[[1-oxo-1-(propylamino)propan-2-yl]amino]benzamide
CID 61478582
N-butyl-2-(4-chloro-2-fluoroanilino)propanamide
CID 60721606
3-amino-N-methyl-4-[[1-oxo-1-(propylamino)propan-2-yl]amino]benzamide
CID 82988580
3-fluoro-4-(pentylamino)benzenecarbothioamide
CID 43657742
2-[2-fluoro-5-(trifluoromethyl)anilino]-N-propylpropanamide
CID 63037185
2-(4-carbamothioyl-2-fluoro-N-methylanilino)-N-propylacetamide
CID 61452418
3-fluoro-4-methyl-N-[(2R)-1-oxo-1-(propylamino)propan-2-yl]benzamide
CID 41089115
3-[2-(4-carbamothioyl-2-fluoroanilino)ethyl]-1,1-dimethylurea
CID 83121325
N-ethyl-2-(2-fluoro-4-sulfamoylanilino)propanamide
CID 60713055
1-(4-carbamothioyl-2-methoxyphenyl)-3-propylurea
CID 104849466
3-fluoro-4-(methylamino)benzenecarbothioamide
CID 43657682

Frequently Asked Questions

What is the IUPAC name of 2-(4-carbamothioyl-2-fluoroanilino)-N-propylpropanamide?
The IUPAC name of 2-(4-carbamothioyl-2-fluoroanilino)-N-propylpropanamide (CID 61478178) is 2-(4-carbamothioyl-2-fluoroanilino)-N-propylpropanamide.
What is the SMILES notation for 2-(4-carbamothioyl-2-fluoroanilino)-N-propylpropanamide?
The canonical SMILES for 2-(4-carbamothioyl-2-fluoroanilino)-N-propylpropanamide is CCCNC(=O)C(C)Nc1ccc(C(N)=S)cc1F.
What is the InChIKey of 2-(4-carbamothioyl-2-fluoroanilino)-N-propylpropanamide?
The InChIKey is SDCUDILQWCUTRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FN3OS/c1-3-6-16-13(18)8(2)17-11-5-4-9(12(15)19)7-10(11)14/h4-5,7-8,17H,3,6H2,1-2H3,(H2,15,19)(H,16,18).
What are the key properties of 2-(4-carbamothioyl-2-fluoroanilino)-N-propylpropanamide?
2-(4-carbamothioyl-2-fluoroanilino)-N-propylpropanamide has a molecular weight of 283.37 g/mol, XLogP of 1.79, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-carbamothioyl-2-fluoroanilino)-N-propylpropanamide is sourced from PubChem (CID 61478178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).