2-(4-carbamothioyl-2-fluoro-N-methylanilino)-N-propylacetamide

C13H18FN3OS — CID 61452418

IUPAC2-(4-carbamothioyl-2-fluoro-N-methylanilino)-N-propylacetamide
SMILESCCCNC(=O)CN(C)c1ccc(C(N)=S)cc1F
InChIInChI=1S/C13H18FN3OS/c1-3-6-16-12(18)8-17(2)11-5-4-9(13(15)19)7-10(11)14/h4-5,7H,3,6,8H2,1-2H3,(H2,15,19)(H,16,18)
InChIKeyUAYUAQXTBRZUTL-UHFFFAOYSA-N
MW283.37 g/mol
LogP1.42
Rot. Bonds6

About 2-(4-carbamothioyl-2-fluoro-N-methylanilino)-N-propylacetamide

2-(4-carbamothioyl-2-fluoro-N-methylanilino)-N-propylacetamide (PubChem CID 61452418) has the molecular formula C13H18FN3OS and a molecular weight of 283.37 g/mol. Its IUPAC name is 2-(4-carbamothioyl-2-fluoro-N-methylanilino)-N-propylacetamide.

Molecular Properties

Compound Name2-(4-carbamothioyl-2-fluoro-N-methylanilino)-N-propylacetamide
PubChem CID61452418
Molecular FormulaC13H18FN3OS
Molecular Weight283.37 g/mol
Exact Mass283.12
IUPAC Name2-(4-carbamothioyl-2-fluoro-N-methylanilino)-N-propylacetamide
SMILESCCCNC(=O)CN(C)c1ccc(C(N)=S)cc1F
InChIInChI=1S/C13H18FN3OS/c1-3-6-16-12(18)8-17(2)11-5-4-9(13(15)19)7-10(11)14/h4-5,7H,3,6,8H2,1-2H3,(H2,15,19)(H,16,18)
InChIKeyUAYUAQXTBRZUTL-UHFFFAOYSA-N
XLogP1.42
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 51.42
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

2-[4-fluoro-2-[(1R)-1-hydroxyethyl]-N-methylanilino]-N-propylacetamide
CID 78940287
2-(2-amino-4-fluoro-N,5-dimethylanilino)-N-propylacetamide
CID 103590092
2-[(4-carbamothioyl-3-pyridinyl)-methylamino]-N-propylacetamide
CID 113269585
3-fluoro-4-[methyl(2-methylbutyl)amino]benzenecarbothioamide
CID 43657911
2-[(4-carbamothioylphenyl)sulfonyl-methylamino]-N-propylacetamide
CID 61452669
2-[2-(aminomethyl)-5-chloro-N-methylanilino]-N-propylacetamide
CID 55180596
2-(4-carbamothioyl-2-fluoroanilino)-N-propylpropanamide
CID 61478178
2-[(3-carbamothioylphenyl)sulfonyl-methylamino]-N-propylacetamide
CID 61452668
2-[4-chloro-2-(hydroxymethyl)-N-methylanilino]-N-propylacetamide
CID 114845389
2-(2-amino-N-methylanilino)-N-propylacetamide
CID 61453152
N-ethyl-2-[2-fluoro-4-(hydroxymethyl)-N-methylanilino]acetamide
CID 54980999
4-fluoro-3-[[methyl-[2-oxo-2-(propylamino)ethyl]amino]methyl]benzoic acid
CID 107452224

Frequently Asked Questions

What is the IUPAC name of 2-(4-carbamothioyl-2-fluoro-N-methylanilino)-N-propylacetamide?
The IUPAC name of 2-(4-carbamothioyl-2-fluoro-N-methylanilino)-N-propylacetamide (CID 61452418) is 2-(4-carbamothioyl-2-fluoro-N-methylanilino)-N-propylacetamide.
What is the SMILES notation for 2-(4-carbamothioyl-2-fluoro-N-methylanilino)-N-propylacetamide?
The canonical SMILES for 2-(4-carbamothioyl-2-fluoro-N-methylanilino)-N-propylacetamide is CCCNC(=O)CN(C)c1ccc(C(N)=S)cc1F.
What is the InChIKey of 2-(4-carbamothioyl-2-fluoro-N-methylanilino)-N-propylacetamide?
The InChIKey is UAYUAQXTBRZUTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FN3OS/c1-3-6-16-12(18)8-17(2)11-5-4-9(13(15)19)7-10(11)14/h4-5,7H,3,6,8H2,1-2H3,(H2,15,19)(H,16,18).
What are the key properties of 2-(4-carbamothioyl-2-fluoro-N-methylanilino)-N-propylacetamide?
2-(4-carbamothioyl-2-fluoro-N-methylanilino)-N-propylacetamide has a molecular weight of 283.37 g/mol, XLogP of 1.42, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-carbamothioyl-2-fluoro-N-methylanilino)-N-propylacetamide is sourced from PubChem (CID 61452418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).