2-(4-carbamothioyl-2,3-difluoroanilino)-2-methylpropanamide

C11H13F2N3OS — CID 107934852

IUPAC2-(4-carbamothioyl-2,3-difluoroanilino)-2-methylpropanamide
SMILESCC(C)(Nc1ccc(C(N)=S)c(F)c1F)C(N)=O
InChIInChI=1S/C11H13F2N3OS/c1-11(2,10(15)17)16-6-4-3-5(9(14)18)7(12)8(6)13/h3-4,16H,1-2H3,(H2,14,18)(H2,15,17)
InChIKeyOMNULRNOWOHQBB-UHFFFAOYSA-N
MW273.31 g/mol
LogP1.27
Rot. Bonds4

About 2-(4-carbamothioyl-2,3-difluoroanilino)-2-methylpropanamide

2-(4-carbamothioyl-2,3-difluoroanilino)-2-methylpropanamide (PubChem CID 107934852) has the molecular formula C11H13F2N3OS and a molecular weight of 273.31 g/mol. Its IUPAC name is 2-(4-carbamothioyl-2,3-difluoroanilino)-2-methylpropanamide.

Molecular Properties

Compound Name2-(4-carbamothioyl-2,3-difluoroanilino)-2-methylpropanamide
PubChem CID107934852
Molecular FormulaC11H13F2N3OS
Molecular Weight273.31 g/mol
Exact Mass273.07
IUPAC Name2-(4-carbamothioyl-2,3-difluoroanilino)-2-methylpropanamide
SMILESCC(C)(Nc1ccc(C(N)=S)c(F)c1F)C(N)=O
InChIInChI=1S/C11H13F2N3OS/c1-11(2,10(15)17)16-6-4-3-5(9(14)18)7(12)8(6)13/h3-4,16H,1-2H3,(H2,14,18)(H2,15,17)
InChIKeyOMNULRNOWOHQBB-UHFFFAOYSA-N
XLogP1.27
TPSA81.14 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.31
LogP ≤ 51.27
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

N-tert-butyl-2-(4-carbamothioyl-2,3-difluoroanilino)acetamide
CID 107935158
4-(3-ethylpentan-3-ylamino)-2,3-difluorobenzenecarbothioamide
CID 107935049
2-(4-carbamothioyl-2,3-difluoroanilino)acetamide
CID 107934350
2-(2-carbamothioyl-3-fluoroanilino)-2-methylpropanamide
CID 79519748
3-(3-bromo-4-carbamothioyl-2-fluoroanilino)-3-methylbutanamide
CID 106096810
methyl 3-(4-carbamothioyl-2,3-difluoroanilino)propanoate
CID 114017826
5-(4-carbamothioyl-2,3-difluoroanilino)pentanamide
CID 106237310
3-(4-carbamothioyl-2,3-difluoroanilino)-N-propylpropanamide
CID 107934848
2,3-difluoro-4-[2-(methanesulfonamido)ethylamino]benzenecarbothioamide
CID 107934552
2-[(4-carbamothioylpyridazin-3-yl)amino]-2-methylpropanamide
CID 80511155
2-(3-bromo-4-carbamothioyl-2-fluoroanilino)-N-tert-butylacetamide
CID 107535302
ethyl 2-(4-carbamothioyl-2,3-difluoroanilino)propanoate
CID 107934699

Frequently Asked Questions

What is the IUPAC name of 2-(4-carbamothioyl-2,3-difluoroanilino)-2-methylpropanamide?
The IUPAC name of 2-(4-carbamothioyl-2,3-difluoroanilino)-2-methylpropanamide (CID 107934852) is 2-(4-carbamothioyl-2,3-difluoroanilino)-2-methylpropanamide.
What is the SMILES notation for 2-(4-carbamothioyl-2,3-difluoroanilino)-2-methylpropanamide?
The canonical SMILES for 2-(4-carbamothioyl-2,3-difluoroanilino)-2-methylpropanamide is CC(C)(Nc1ccc(C(N)=S)c(F)c1F)C(N)=O.
What is the InChIKey of 2-(4-carbamothioyl-2,3-difluoroanilino)-2-methylpropanamide?
The InChIKey is OMNULRNOWOHQBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F2N3OS/c1-11(2,10(15)17)16-6-4-3-5(9(14)18)7(12)8(6)13/h3-4,16H,1-2H3,(H2,14,18)(H2,15,17).
What are the key properties of 2-(4-carbamothioyl-2,3-difluoroanilino)-2-methylpropanamide?
2-(4-carbamothioyl-2,3-difluoroanilino)-2-methylpropanamide has a molecular weight of 273.31 g/mol, XLogP of 1.27, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-carbamothioyl-2,3-difluoroanilino)-2-methylpropanamide is sourced from PubChem (CID 107934852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).