2-(3-bromo-4-carbamothioyl-2-fluoroanilino)-N-cyclopropylacetamide

C12H13BrFN3OS — CID 107534710

IUPAC2-(3-bromo-4-carbamothioyl-2-fluoroanilino)-N-cyclopropylacetamide
SMILESNC(=S)c1ccc(NCC(=O)NC2CC2)c(F)c1Br
InChIInChI=1S/C12H13BrFN3OS/c13-10-7(12(15)19)3-4-8(11(10)14)16-5-9(18)17-6-1-2-6/h3-4,6,16H,1-2,5H2,(H2,15,19)(H,17,18)
InChIKeyIRPYPVQMZOUHSG-UHFFFAOYSA-N
MW346.23 g/mol
LogP1.91
Rot. Bonds5

About 2-(3-bromo-4-carbamothioyl-2-fluoroanilino)-N-cyclopropylacetamide

2-(3-bromo-4-carbamothioyl-2-fluoroanilino)-N-cyclopropylacetamide (PubChem CID 107534710) has the molecular formula C12H13BrFN3OS and a molecular weight of 346.23 g/mol. Its IUPAC name is 2-(3-bromo-4-carbamothioyl-2-fluoroanilino)-N-cyclopropylacetamide.

Molecular Properties

Compound Name2-(3-bromo-4-carbamothioyl-2-fluoroanilino)-N-cyclopropylacetamide
PubChem CID107534710
Molecular FormulaC12H13BrFN3OS
Molecular Weight346.23 g/mol
Exact Mass344.99
IUPAC Name2-(3-bromo-4-carbamothioyl-2-fluoroanilino)-N-cyclopropylacetamide
SMILESNC(=S)c1ccc(NCC(=O)NC2CC2)c(F)c1Br
InChIInChI=1S/C12H13BrFN3OS/c13-10-7(12(15)19)3-4-8(11(10)14)16-5-9(18)17-6-1-2-6/h3-4,6,16H,1-2,5H2,(H2,15,19)(H,17,18)
InChIKeyIRPYPVQMZOUHSG-UHFFFAOYSA-N
XLogP1.91
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.23
LogP ≤ 51.91
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-bromo-2-carbamothioylanilino)-N-cyclopropylacetamide
CID 114891372
2-(3-bromo-4-carbamothioyl-2-fluoroanilino)-N-tert-butylacetamide
CID 107535302
2-(2-bromo-4-carbamothioylanilino)-N-cyclopropylacetamide
CID 82804920
2-bromo-4-[(4-ethylcyclohexyl)amino]-3-fluorobenzenecarbothioamide
CID 107534819
2-bromo-4-(cyclooctylamino)-3-fluorobenzenecarbothioamide
CID 107534533
3-(3-bromo-4-carbamothioyl-2-fluoroanilino)-3-methylbutanamide
CID 106096810
2-(4-carbamothioyl-2,3-difluoroanilino)acetamide
CID 107934350
N-tert-butyl-2-(4-carbamothioyl-2,3-difluoroanilino)acetamide
CID 107935158
2-bromo-3-fluoro-4-[(2-methylphenyl)methylamino]benzenecarbothioamide
CID 107534736
2-bromo-3-fluoro-4-[(1-methylpiperidin-2-yl)methylamino]benzenecarbothioamide
CID 107534968
2-bromo-3-fluoro-4-(2,3,4-trifluoroanilino)benzenecarbothioamide
CID 107534526
2-bromo-4-(cyclopropylamino)-3-fluorobenzoic acid
CID 107539912

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-4-carbamothioyl-2-fluoroanilino)-N-cyclopropylacetamide?
The IUPAC name of 2-(3-bromo-4-carbamothioyl-2-fluoroanilino)-N-cyclopropylacetamide (CID 107534710) is 2-(3-bromo-4-carbamothioyl-2-fluoroanilino)-N-cyclopropylacetamide.
What is the SMILES notation for 2-(3-bromo-4-carbamothioyl-2-fluoroanilino)-N-cyclopropylacetamide?
The canonical SMILES for 2-(3-bromo-4-carbamothioyl-2-fluoroanilino)-N-cyclopropylacetamide is NC(=S)c1ccc(NCC(=O)NC2CC2)c(F)c1Br.
What is the InChIKey of 2-(3-bromo-4-carbamothioyl-2-fluoroanilino)-N-cyclopropylacetamide?
The InChIKey is IRPYPVQMZOUHSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrFN3OS/c13-10-7(12(15)19)3-4-8(11(10)14)16-5-9(18)17-6-1-2-6/h3-4,6,16H,1-2,5H2,(H2,15,19)(H,17,18).
What are the key properties of 2-(3-bromo-4-carbamothioyl-2-fluoroanilino)-N-cyclopropylacetamide?
2-(3-bromo-4-carbamothioyl-2-fluoroanilino)-N-cyclopropylacetamide has a molecular weight of 346.23 g/mol, XLogP of 1.91, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-4-carbamothioyl-2-fluoroanilino)-N-cyclopropylacetamide is sourced from PubChem (CID 107534710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).