5-(4-carbamothioyl-2,3-difluoroanilino)pentanamide

C12H15F2N3OS — CID 106237310

IUPAC5-(4-carbamothioyl-2,3-difluoroanilino)pentanamide
SMILESNC(=O)CCCCNc1ccc(C(N)=S)c(F)c1F
InChIInChI=1S/C12H15F2N3OS/c13-10-7(12(16)19)4-5-8(11(10)14)17-6-2-1-3-9(15)18/h4-5,17H,1-3,6H2,(H2,15,18)(H2,16,19)
InChIKeyXJAHJTBOKLJVAX-UHFFFAOYSA-N
MW287.33 g/mol
LogP1.67
Rot. Bonds7

About 5-(4-carbamothioyl-2,3-difluoroanilino)pentanamide

5-(4-carbamothioyl-2,3-difluoroanilino)pentanamide (PubChem CID 106237310) has the molecular formula C12H15F2N3OS and a molecular weight of 287.33 g/mol. Its IUPAC name is 5-(4-carbamothioyl-2,3-difluoroanilino)pentanamide.

Molecular Properties

Compound Name5-(4-carbamothioyl-2,3-difluoroanilino)pentanamide
PubChem CID106237310
Molecular FormulaC12H15F2N3OS
Molecular Weight287.33 g/mol
Exact Mass287.09
IUPAC Name5-(4-carbamothioyl-2,3-difluoroanilino)pentanamide
SMILESNC(=O)CCCCNc1ccc(C(N)=S)c(F)c1F
InChIInChI=1S/C12H15F2N3OS/c13-10-7(12(16)19)4-5-8(11(10)14)17-6-2-1-3-9(15)18/h4-5,17H,1-3,6H2,(H2,15,18)(H2,16,19)
InChIKeyXJAHJTBOKLJVAX-UHFFFAOYSA-N
XLogP1.67
TPSA81.14 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.33
LogP ≤ 51.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,3-difluoro-4-(hexylamino)benzenecarbothioamide
CID 114017841
2-(4-carbamothioyl-2,3-difluoroanilino)acetamide
CID 107934350
methyl 3-(4-carbamothioyl-2,3-difluoroanilino)propanoate
CID 114017826
4-[(3-amino-3-oxopropyl)amino]-2,3-difluorobenzoic acid
CID 79837698
2,3-difluoro-4-[4-(2-methoxyethoxy)butylamino]benzenecarbothioamide
CID 107935247
3-(4-carbamothioyl-2,3-difluoroanilino)-N-propylpropanamide
CID 107934848
2,3-difluoro-4-[2-(methanesulfonamido)ethylamino]benzenecarbothioamide
CID 107934552
2,3-difluoro-4-(3-morpholin-4-ylpropylamino)benzenecarbothioamide
CID 107934510
N-tert-butyl-2-(4-carbamothioyl-2,3-difluoroanilino)acetamide
CID 107935158
2-bromo-3-fluoro-4-(propylamino)benzenecarbothioamide
CID 107534476
2-(4-carbamothioyl-2,3-difluoroanilino)-2-methylpropanamide
CID 107934852
2-bromo-3-fluoro-4-[3-(methanesulfonamido)propylamino]benzenecarbothioamide
CID 106339106

Frequently Asked Questions

What is the IUPAC name of 5-(4-carbamothioyl-2,3-difluoroanilino)pentanamide?
The IUPAC name of 5-(4-carbamothioyl-2,3-difluoroanilino)pentanamide (CID 106237310) is 5-(4-carbamothioyl-2,3-difluoroanilino)pentanamide.
What is the SMILES notation for 5-(4-carbamothioyl-2,3-difluoroanilino)pentanamide?
The canonical SMILES for 5-(4-carbamothioyl-2,3-difluoroanilino)pentanamide is NC(=O)CCCCNc1ccc(C(N)=S)c(F)c1F.
What is the InChIKey of 5-(4-carbamothioyl-2,3-difluoroanilino)pentanamide?
The InChIKey is XJAHJTBOKLJVAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F2N3OS/c13-10-7(12(16)19)4-5-8(11(10)14)17-6-2-1-3-9(15)18/h4-5,17H,1-3,6H2,(H2,15,18)(H2,16,19).
What are the key properties of 5-(4-carbamothioyl-2,3-difluoroanilino)pentanamide?
5-(4-carbamothioyl-2,3-difluoroanilino)pentanamide has a molecular weight of 287.33 g/mol, XLogP of 1.67, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-carbamothioyl-2,3-difluoroanilino)pentanamide is sourced from PubChem (CID 106237310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).