N-[(2-bromo-4,6-difluorophenyl)carbamothioyl]-2,2-dimethylpropanamide

C12H13BrF2N2OS — CID 17099812

IUPACN-[(2-bromo-4,6-difluorophenyl)carbamothioyl]-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)NC(=S)Nc1c(F)cc(F)cc1Br
InChIInChI=1S/C12H13BrF2N2OS/c1-12(2,3)10(18)17-11(19)16-9-7(13)4-6(14)5-8(9)15/h4-5H,1-3H3,(H2,16,17,18,19)
InChIKeyGANCIDNXWMHDPP-UHFFFAOYSA-N
MW351.22 g/mol
LogP3.59
Rot. Bonds1

About N-[(2-bromo-4,6-difluorophenyl)carbamothioyl]-2,2-dimethylpropanamide

N-[(2-bromo-4,6-difluorophenyl)carbamothioyl]-2,2-dimethylpropanamide (PubChem CID 17099812) has the molecular formula C12H13BrF2N2OS and a molecular weight of 351.22 g/mol. Its IUPAC name is N-[(2-bromo-4,6-difluorophenyl)carbamothioyl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[(2-bromo-4,6-difluorophenyl)carbamothioyl]-2,2-dimethylpropanamide
PubChem CID17099812
Molecular FormulaC12H13BrF2N2OS
Molecular Weight351.22 g/mol
Exact Mass349.99
IUPAC NameN-[(2-bromo-4,6-difluorophenyl)carbamothioyl]-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)NC(=S)Nc1c(F)cc(F)cc1Br
InChIInChI=1S/C12H13BrF2N2OS/c1-12(2,3)10(18)17-11(19)16-9-7(13)4-6(14)5-8(9)15/h4-5H,1-3H3,(H2,16,17,18,19)
InChIKeyGANCIDNXWMHDPP-UHFFFAOYSA-N
XLogP3.59
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.22
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-{[(2-fluorophenyl)amino]carbonothioyl}-2,2-dimethylpropanamide
CID 802282
N-{[(4-fluorophenyl)amino]carbonothioyl}-2,2-dimethylpropanamide
CID 802662
N-[(2-bromophenyl)carbamothioyl]cyclopropanecarboxamide
CID 970763
N-[(2-bromophenyl)carbamothioyl]cyclobutanecarboxamide
CID 974476
N-[(4-bromophenyl)carbamothioyl]pentanamide
CID 1718181
N-[(4-bromo-2-fluorophenyl)carbamothioyl]pentanamide
CID 17100465
N-[(2,6-dibromo-4-methylphenyl)carbamothioyl]-2,2-dimethylpropanamide
CID 2824625
N-[(4-bromophenyl)carbamothioyl]acetamide
CID 974374
N-[(2,6-dibromo-4-fluorophenyl)carbamothioyl]pentanamide
CID 145952637
N-[(4-bromophenyl)carbamothioyl]-2,2-dimethylpropanamide
CID 702065
N-[(2-bromophenyl)carbamothioyl]-2,2,2-trifluoroacetamide
CID 135078971
N-(2-Bromo-4,6-difluorophenyl)pivalamide
CID 14141145

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-4,6-difluorophenyl)carbamothioyl]-2,2-dimethylpropanamide?
The IUPAC name of N-[(2-bromo-4,6-difluorophenyl)carbamothioyl]-2,2-dimethylpropanamide (CID 17099812) is N-[(2-bromo-4,6-difluorophenyl)carbamothioyl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[(2-bromo-4,6-difluorophenyl)carbamothioyl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[(2-bromo-4,6-difluorophenyl)carbamothioyl]-2,2-dimethylpropanamide is CC(C)(C)C(=O)NC(=S)Nc1c(F)cc(F)cc1Br.
What is the InChIKey of N-[(2-bromo-4,6-difluorophenyl)carbamothioyl]-2,2-dimethylpropanamide?
The InChIKey is GANCIDNXWMHDPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrF2N2OS/c1-12(2,3)10(18)17-11(19)16-9-7(13)4-6(14)5-8(9)15/h4-5H,1-3H3,(H2,16,17,18,19).
What are the key properties of N-[(2-bromo-4,6-difluorophenyl)carbamothioyl]-2,2-dimethylpropanamide?
N-[(2-bromo-4,6-difluorophenyl)carbamothioyl]-2,2-dimethylpropanamide has a molecular weight of 351.22 g/mol, XLogP of 3.59, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromo-4,6-difluorophenyl)carbamothioyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 17099812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).