2-(4-carbamothioyl-2-fluoroanilino)-N,N-dimethylpropanamide

C12H16FN3OS — CID 54950945

IUPAC2-(4-carbamothioyl-2-fluoroanilino)-N,N-dimethylpropanamide
SMILESCC(Nc1ccc(C(N)=S)cc1F)C(=O)N(C)C
InChIInChI=1S/C12H16FN3OS/c1-7(12(17)16(2)3)15-10-5-4-8(11(14)18)6-9(10)13/h4-7,15H,1-3H3,(H2,14,18)
InChIKeyBIPRFZJAHZZOTN-UHFFFAOYSA-N
MW269.35 g/mol
LogP1.35
Rot. Bonds4

About 2-(4-carbamothioyl-2-fluoroanilino)-N,N-dimethylpropanamide

2-(4-carbamothioyl-2-fluoroanilino)-N,N-dimethylpropanamide (PubChem CID 54950945) has the molecular formula C12H16FN3OS and a molecular weight of 269.35 g/mol. Its IUPAC name is 2-(4-carbamothioyl-2-fluoroanilino)-N,N-dimethylpropanamide.

Molecular Properties

Compound Name2-(4-carbamothioyl-2-fluoroanilino)-N,N-dimethylpropanamide
PubChem CID54950945
Molecular FormulaC12H16FN3OS
Molecular Weight269.35 g/mol
Exact Mass269.10
IUPAC Name2-(4-carbamothioyl-2-fluoroanilino)-N,N-dimethylpropanamide
SMILESCC(Nc1ccc(C(N)=S)cc1F)C(=O)N(C)C
InChIInChI=1S/C12H16FN3OS/c1-7(12(17)16(2)3)15-10-5-4-8(11(14)18)6-9(10)13/h4-7,15H,1-3H3,(H2,14,18)
InChIKeyBIPRFZJAHZZOTN-UHFFFAOYSA-N
XLogP1.35
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.35
LogP ≤ 51.35
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-carbamothioyl-2-fluoroanilino)-N-propylpropanamide
CID 61478178
2-(2-amino-4-fluoroanilino)-N,N-dimethylpropanamide
CID 61464114
3-[2-(4-carbamothioyl-2-fluoroanilino)ethyl]-1,1-dimethylurea
CID 83121325
3-fluoro-4-(methylamino)benzenecarbothioamide
CID 43657682
2-(5-bromo-2-carbamothioylanilino)-N,N-dimethylpropanamide
CID 114902916
2-(4-carbamimidoyl-2-fluoroanilino)propanoic acid
CID 82253274
2-(4-chloro-2-iodoanilino)-N,N-dimethylpropanamide
CID 107635072
N-tert-butyl-2-(4-carbamothioyl-2-fluoroanilino)acetamide
CID 115356360
2-(2,6-difluoroanilino)-N,N-dimethylpropanamide
CID 43088763
4-(2,4-difluoroanilino)-3-fluorobenzenecarbothioamide
CID 43657806
2-[4-carbamothioyl-3-(trifluoromethyl)anilino]-N,N-dimethylpropanamide
CID 61467852
4-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-3-fluorobenzenecarbothioamide
CID 43657729

Frequently Asked Questions

What is the IUPAC name of 2-(4-carbamothioyl-2-fluoroanilino)-N,N-dimethylpropanamide?
The IUPAC name of 2-(4-carbamothioyl-2-fluoroanilino)-N,N-dimethylpropanamide (CID 54950945) is 2-(4-carbamothioyl-2-fluoroanilino)-N,N-dimethylpropanamide.
What is the SMILES notation for 2-(4-carbamothioyl-2-fluoroanilino)-N,N-dimethylpropanamide?
The canonical SMILES for 2-(4-carbamothioyl-2-fluoroanilino)-N,N-dimethylpropanamide is CC(Nc1ccc(C(N)=S)cc1F)C(=O)N(C)C.
What is the InChIKey of 2-(4-carbamothioyl-2-fluoroanilino)-N,N-dimethylpropanamide?
The InChIKey is BIPRFZJAHZZOTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FN3OS/c1-7(12(17)16(2)3)15-10-5-4-8(11(14)18)6-9(10)13/h4-7,15H,1-3H3,(H2,14,18).
What are the key properties of 2-(4-carbamothioyl-2-fluoroanilino)-N,N-dimethylpropanamide?
2-(4-carbamothioyl-2-fluoroanilino)-N,N-dimethylpropanamide has a molecular weight of 269.35 g/mol, XLogP of 1.35, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-carbamothioyl-2-fluoroanilino)-N,N-dimethylpropanamide is sourced from PubChem (CID 54950945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).