3-(4-carbamothioyl-2,3-difluoroanilino)-N-propylpropanamide

C13H17F2N3OS — CID 107934848

IUPAC3-(4-carbamothioyl-2,3-difluoroanilino)-N-propylpropanamide
SMILESCCCNC(=O)CCNc1ccc(C(N)=S)c(F)c1F
InChIInChI=1S/C13H17F2N3OS/c1-2-6-18-10(19)5-7-17-9-4-3-8(13(16)20)11(14)12(9)15/h3-4,17H,2,5-7H2,1H3,(H2,16,20)(H,18,19)
InChIKeyCBJUFNSGAVWNSX-UHFFFAOYSA-N
MW301.36 g/mol
LogP1.93
Rot. Bonds7

About 3-(4-carbamothioyl-2,3-difluoroanilino)-N-propylpropanamide

3-(4-carbamothioyl-2,3-difluoroanilino)-N-propylpropanamide (PubChem CID 107934848) has the molecular formula C13H17F2N3OS and a molecular weight of 301.36 g/mol. Its IUPAC name is 3-(4-carbamothioyl-2,3-difluoroanilino)-N-propylpropanamide.

Molecular Properties

Compound Name3-(4-carbamothioyl-2,3-difluoroanilino)-N-propylpropanamide
PubChem CID107934848
Molecular FormulaC13H17F2N3OS
Molecular Weight301.36 g/mol
Exact Mass301.11
IUPAC Name3-(4-carbamothioyl-2,3-difluoroanilino)-N-propylpropanamide
SMILESCCCNC(=O)CCNc1ccc(C(N)=S)c(F)c1F
InChIInChI=1S/C13H17F2N3OS/c1-2-6-18-10(19)5-7-17-9-4-3-8(13(16)20)11(14)12(9)15/h3-4,17H,2,5-7H2,1H3,(H2,16,20)(H,18,19)
InChIKeyCBJUFNSGAVWNSX-UHFFFAOYSA-N
XLogP1.93
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.36
LogP ≤ 51.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(4-carbamothioyl-2,3-difluoroanilino)-N-propylpropanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3-(4-carbamothioyl-2,3-difluoroanilino)propanoate
CID 114017826
5-(4-carbamothioyl-2,3-difluoroanilino)pentanamide
CID 106237310
2,3-difluoro-4-(hexylamino)benzenecarbothioamide
CID 114017841
2-bromo-3-fluoro-4-(propylamino)benzenecarbothioamide
CID 107534476
2-(4-carbamothioyl-2,3-difluoroanilino)acetamide
CID 107934350
methyl 2,3-difluoro-4-[[2-oxo-2-(propylamino)ethyl]amino]benzoate
CID 79838074
N-tert-butyl-2-(4-carbamothioyl-2,3-difluoroanilino)acetamide
CID 107935158
2,3-difluoro-4-[2-(methanesulfonamido)ethylamino]benzenecarbothioamide
CID 107934552
3-(3-bromo-4-cyano-2-fluoroanilino)-N-propylpropanamide
CID 107533532
2-amino-3-fluoro-6-[[3-oxo-3-(propylamino)propyl]amino]benzoic acid
CID 83207393
4-[(3-amino-3-oxopropyl)amino]-2,3-difluorobenzoic acid
CID 79837698
ethyl 2-(4-carbamothioyl-2,3-difluoroanilino)propanoate
CID 107934699

Frequently Asked Questions

What is the IUPAC name of 3-(4-carbamothioyl-2,3-difluoroanilino)-N-propylpropanamide?
The IUPAC name of 3-(4-carbamothioyl-2,3-difluoroanilino)-N-propylpropanamide (CID 107934848) is 3-(4-carbamothioyl-2,3-difluoroanilino)-N-propylpropanamide.
What is the SMILES notation for 3-(4-carbamothioyl-2,3-difluoroanilino)-N-propylpropanamide?
The canonical SMILES for 3-(4-carbamothioyl-2,3-difluoroanilino)-N-propylpropanamide is CCCNC(=O)CCNc1ccc(C(N)=S)c(F)c1F.
What is the InChIKey of 3-(4-carbamothioyl-2,3-difluoroanilino)-N-propylpropanamide?
The InChIKey is CBJUFNSGAVWNSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2N3OS/c1-2-6-18-10(19)5-7-17-9-4-3-8(13(16)20)11(14)12(9)15/h3-4,17H,2,5-7H2,1H3,(H2,16,20)(H,18,19).
What are the key properties of 3-(4-carbamothioyl-2,3-difluoroanilino)-N-propylpropanamide?
3-(4-carbamothioyl-2,3-difluoroanilino)-N-propylpropanamide has a molecular weight of 301.36 g/mol, XLogP of 1.93, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-carbamothioyl-2,3-difluoroanilino)-N-propylpropanamide is sourced from PubChem (CID 107934848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).