2-(4-carbamothioyl-2,6-difluoroanilino)-N-propan-2-ylacetamide

C12H15F2N3OS — CID 81286543

IUPAC2-(4-carbamothioyl-2,6-difluoroanilino)-N-propan-2-ylacetamide
SMILESCC(C)NC(=O)CNc1c(F)cc(C(N)=S)cc1F
InChIInChI=1S/C12H15F2N3OS/c1-6(2)17-10(18)5-16-11-8(13)3-7(12(15)19)4-9(11)14/h3-4,6,16H,5H2,1-2H3,(H2,15,19)(H,17,18)
InChIKeyGVRJHXLQMRXDHL-UHFFFAOYSA-N
MW287.33 g/mol
LogP1.54
Rot. Bonds5

About 2-(4-carbamothioyl-2,6-difluoroanilino)-N-propan-2-ylacetamide

2-(4-carbamothioyl-2,6-difluoroanilino)-N-propan-2-ylacetamide (PubChem CID 81286543) has the molecular formula C12H15F2N3OS and a molecular weight of 287.33 g/mol. Its IUPAC name is 2-(4-carbamothioyl-2,6-difluoroanilino)-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-(4-carbamothioyl-2,6-difluoroanilino)-N-propan-2-ylacetamide
PubChem CID81286543
Molecular FormulaC12H15F2N3OS
Molecular Weight287.33 g/mol
Exact Mass287.09
IUPAC Name2-(4-carbamothioyl-2,6-difluoroanilino)-N-propan-2-ylacetamide
SMILESCC(C)NC(=O)CNc1c(F)cc(C(N)=S)cc1F
InChIInChI=1S/C12H15F2N3OS/c1-6(2)17-10(18)5-16-11-8(13)3-7(12(15)19)4-9(11)14/h3-4,6,16H,5H2,1-2H3,(H2,15,19)(H,17,18)
InChIKeyGVRJHXLQMRXDHL-UHFFFAOYSA-N
XLogP1.54
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.33
LogP ≤ 51.54
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-2,6-difluoroanilino)-N-ethylacetamide
CID 81286351
3,5-difluoro-4-hydrazinyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]benzamide
CID 63185740
4-[2-[di(propan-2-yl)amino]ethylamino]-3,5-difluorobenzenecarbothioamide
CID 81286900
2-(4-amino-2-fluoroanilino)-N-propan-2-ylacetamide
CID 43567846
2-(2-carbamothioyl-6-methylanilino)-N-propan-2-ylacetamide
CID 107107885
4-(3-ethylpentan-3-ylamino)-3,5-difluorobenzenecarbothioamide
CID 81286665
3,5-difluoro-4-[[2-(methylamino)-2-oxoethyl]amino]benzoic acid
CID 63187608
3,5-difluoro-4-(pentan-3-ylamino)benzenecarbothioamide
CID 81285853
4-[(2-ethylphenyl)methylamino]-3,5-difluorobenzenecarbothioamide
CID 81286027
2-(2-amino-5-bromo-4-fluoroanilino)-N-propan-2-ylacetamide
CID 116735525
4-[[1-(dimethylamino)cyclobutyl]methylamino]-3,5-difluorobenzenecarbothioamide
CID 105418069
N-tert-butyl-2-(4-carbamothioyl-2-fluoroanilino)acetamide
CID 115356360

Frequently Asked Questions

What is the IUPAC name of 2-(4-carbamothioyl-2,6-difluoroanilino)-N-propan-2-ylacetamide?
The IUPAC name of 2-(4-carbamothioyl-2,6-difluoroanilino)-N-propan-2-ylacetamide (CID 81286543) is 2-(4-carbamothioyl-2,6-difluoroanilino)-N-propan-2-ylacetamide.
What is the SMILES notation for 2-(4-carbamothioyl-2,6-difluoroanilino)-N-propan-2-ylacetamide?
The canonical SMILES for 2-(4-carbamothioyl-2,6-difluoroanilino)-N-propan-2-ylacetamide is CC(C)NC(=O)CNc1c(F)cc(C(N)=S)cc1F.
What is the InChIKey of 2-(4-carbamothioyl-2,6-difluoroanilino)-N-propan-2-ylacetamide?
The InChIKey is GVRJHXLQMRXDHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F2N3OS/c1-6(2)17-10(18)5-16-11-8(13)3-7(12(15)19)4-9(11)14/h3-4,6,16H,5H2,1-2H3,(H2,15,19)(H,17,18).
What are the key properties of 2-(4-carbamothioyl-2,6-difluoroanilino)-N-propan-2-ylacetamide?
2-(4-carbamothioyl-2,6-difluoroanilino)-N-propan-2-ylacetamide has a molecular weight of 287.33 g/mol, XLogP of 1.54, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-carbamothioyl-2,6-difluoroanilino)-N-propan-2-ylacetamide is sourced from PubChem (CID 81286543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).