2-(3-bromo-4-carbamothioyl-2-fluoroanilino)-N-tert-butylacetamide

C13H17BrFN3OS — CID 107535302

IUPAC2-(3-bromo-4-carbamothioyl-2-fluoroanilino)-N-tert-butylacetamide
SMILESCC(C)(C)NC(=O)CNc1ccc(C(N)=S)c(Br)c1F
InChIInChI=1S/C13H17BrFN3OS/c1-13(2,3)18-9(19)6-17-8-5-4-7(12(16)20)10(14)11(8)15/h4-5,17H,6H2,1-3H3,(H2,16,20)(H,18,19)
InChIKeyLPRMJVPXLKYUPF-UHFFFAOYSA-N
MW362.27 g/mol
LogP2.55
Rot. Bonds4

About 2-(3-bromo-4-carbamothioyl-2-fluoroanilino)-N-tert-butylacetamide

2-(3-bromo-4-carbamothioyl-2-fluoroanilino)-N-tert-butylacetamide (PubChem CID 107535302) has the molecular formula C13H17BrFN3OS and a molecular weight of 362.27 g/mol. Its IUPAC name is 2-(3-bromo-4-carbamothioyl-2-fluoroanilino)-N-tert-butylacetamide.

Molecular Properties

Compound Name2-(3-bromo-4-carbamothioyl-2-fluoroanilino)-N-tert-butylacetamide
PubChem CID107535302
Molecular FormulaC13H17BrFN3OS
Molecular Weight362.27 g/mol
Exact Mass361.03
IUPAC Name2-(3-bromo-4-carbamothioyl-2-fluoroanilino)-N-tert-butylacetamide
SMILESCC(C)(C)NC(=O)CNc1ccc(C(N)=S)c(Br)c1F
InChIInChI=1S/C13H17BrFN3OS/c1-13(2,3)18-9(19)6-17-8-5-4-7(12(16)20)10(14)11(8)15/h4-5,17H,6H2,1-3H3,(H2,16,20)(H,18,19)
InChIKeyLPRMJVPXLKYUPF-UHFFFAOYSA-N
XLogP2.55
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.27
LogP ≤ 52.55
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
2-(3-bromo-4-carbamothioyl-2-fluoroanilino)-N-cyclopropylacetamide
CID 107534710
3-(3-bromo-4-carbamothioyl-2-fluoroanilino)-3-methylbutanamide
CID 106096810
2-bromo-3-fluoro-4-(propylamino)benzenecarbothioamide
CID 107534476
N-tert-butyl-2-(4-carbamothioyl-2-fluoroanilino)acetamide
CID 115356360
2-bromo-3-fluoro-4-[(2-methylphenyl)methylamino]benzenecarbothioamide
CID 107534736
N-tert-butyl-2-(2-carbamothioyl-5-methoxyanilino)acetamide
CID 115356340
2-(4-carbamothioyl-2,3-difluoroanilino)acetamide
CID 107934350
2-bromo-3-fluoro-4-[3-(methanesulfonamido)propylamino]benzenecarbothioamide
CID 106339106
2-bromo-4-[(5-ethylthiophen-2-yl)methylamino]-3-fluorobenzenecarbothioamide
CID 106010367
2-bromo-3-fluoro-4-[(2-methyl-1,3-thiazol-4-yl)methylamino]benzenecarbothioamide
CID 107534862
2-bromo-3-fluoro-4-(2,3,4-trifluoroanilino)benzenecarbothioamide
CID 107534526

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-4-carbamothioyl-2-fluoroanilino)-N-tert-butylacetamide?
The IUPAC name of 2-(3-bromo-4-carbamothioyl-2-fluoroanilino)-N-tert-butylacetamide (CID 107535302) is 2-(3-bromo-4-carbamothioyl-2-fluoroanilino)-N-tert-butylacetamide.
What is the SMILES notation for 2-(3-bromo-4-carbamothioyl-2-fluoroanilino)-N-tert-butylacetamide?
The canonical SMILES for 2-(3-bromo-4-carbamothioyl-2-fluoroanilino)-N-tert-butylacetamide is CC(C)(C)NC(=O)CNc1ccc(C(N)=S)c(Br)c1F.
What is the InChIKey of 2-(3-bromo-4-carbamothioyl-2-fluoroanilino)-N-tert-butylacetamide?
The InChIKey is LPRMJVPXLKYUPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrFN3OS/c1-13(2,3)18-9(19)6-17-8-5-4-7(12(16)20)10(14)11(8)15/h4-5,17H,6H2,1-3H3,(H2,16,20)(H,18,19).
What are the key properties of 2-(3-bromo-4-carbamothioyl-2-fluoroanilino)-N-tert-butylacetamide?
2-(3-bromo-4-carbamothioyl-2-fluoroanilino)-N-tert-butylacetamide has a molecular weight of 362.27 g/mol, XLogP of 2.55, 4 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-tert-butylacetamide is sourced from PubChem (CID 107535302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).