N-[(2-bromophenyl)carbamothioyl]-2,2,2-trifluoroacetamide

C9H6BrF3N2OS — CID 135078971

IUPACN-[(2-bromophenyl)carbamothioyl]-2,2,2-trifluoroacetamide
SMILESO=C(NC(=S)Nc1ccccc1Br)C(F)(F)F
InChIInChI=1S/C9H6BrF3N2OS/c10-5-3-1-2-4-6(5)14-8(17)15-7(16)9(11,12)13/h1-4H,(H2,14,15,16,17)
InChIKeyXWTYYWLOFVKTHK-UHFFFAOYSA-N
MW327.13 g/mol
LogP2.82
Rot. Bonds1

About N-[(2-bromophenyl)carbamothioyl]-2,2,2-trifluoroacetamide

N-[(2-bromophenyl)carbamothioyl]-2,2,2-trifluoroacetamide (PubChem CID 135078971) has the molecular formula C9H6BrF3N2OS and a molecular weight of 327.13 g/mol. Its IUPAC name is N-[(2-bromophenyl)carbamothioyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[(2-bromophenyl)carbamothioyl]-2,2,2-trifluoroacetamide
PubChem CID135078971
Molecular FormulaC9H6BrF3N2OS
Molecular Weight327.13 g/mol
Exact Mass325.93
IUPAC NameN-[(2-bromophenyl)carbamothioyl]-2,2,2-trifluoroacetamide
SMILESO=C(NC(=S)Nc1ccccc1Br)C(F)(F)F
InChIInChI=1S/C9H6BrF3N2OS/c10-5-3-1-2-4-6(5)14-8(17)15-7(16)9(11,12)13/h1-4H,(H2,14,15,16,17)
InChIKeyXWTYYWLOFVKTHK-UHFFFAOYSA-N
XLogP2.82
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.13
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2-bromophenyl)carbamothioyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[(2-bromophenyl)carbamothioyl]-2,2,2-trifluoroacetamide (CID 135078971) is N-[(2-bromophenyl)carbamothioyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[(2-bromophenyl)carbamothioyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[(2-bromophenyl)carbamothioyl]-2,2,2-trifluoroacetamide is O=C(NC(=S)Nc1ccccc1Br)C(F)(F)F.
What is the InChIKey of N-[(2-bromophenyl)carbamothioyl]-2,2,2-trifluoroacetamide?
The InChIKey is XWTYYWLOFVKTHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrF3N2OS/c10-5-3-1-2-4-6(5)14-8(17)15-7(16)9(11,12)13/h1-4H,(H2,14,15,16,17).
What are the key properties of N-[(2-bromophenyl)carbamothioyl]-2,2,2-trifluoroacetamide?
N-[(2-bromophenyl)carbamothioyl]-2,2,2-trifluoroacetamide has a molecular weight of 327.13 g/mol, XLogP of 2.82, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromophenyl)carbamothioyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 135078971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).