2,5-dibromo-N-(2-carbamothioylphenyl)-N-methylthiophene-3-carboxamide

C13H10Br2N2OS2 — CID 107961851

IUPAC2,5-dibromo-N-(2-carbamothioylphenyl)-N-methylthiophene-3-carboxamide
SMILESCN(C(=O)c1cc(Br)sc1Br)c1ccccc1C(N)=S
InChIInChI=1S/C13H10Br2N2OS2/c1-17(9-5-3-2-4-7(9)12(16)19)13(18)8-6-10(14)20-11(8)15/h2-6H,1H3,(H2,16,19)
InChIKeyXECXXDARDFJPAV-UHFFFAOYSA-N
MW434.18 g/mol
LogP4.18
Rot. Bonds3

About 2,5-dibromo-N-(2-carbamothioylphenyl)-N-methylthiophene-3-carboxamide

2,5-dibromo-N-(2-carbamothioylphenyl)-N-methylthiophene-3-carboxamide (PubChem CID 107961851) has the molecular formula C13H10Br2N2OS2 and a molecular weight of 434.18 g/mol. Its IUPAC name is 2,5-dibromo-N-(2-carbamothioylphenyl)-N-methylthiophene-3-carboxamide.

Molecular Properties

Compound Name2,5-dibromo-N-(2-carbamothioylphenyl)-N-methylthiophene-3-carboxamide
PubChem CID107961851
Molecular FormulaC13H10Br2N2OS2
Molecular Weight434.18 g/mol
Exact Mass431.86
IUPAC Name2,5-dibromo-N-(2-carbamothioylphenyl)-N-methylthiophene-3-carboxamide
SMILESCN(C(=O)c1cc(Br)sc1Br)c1ccccc1C(N)=S
InChIInChI=1S/C13H10Br2N2OS2/c1-17(9-5-3-2-4-7(9)12(16)19)13(18)8-6-10(14)20-11(8)15/h2-6H,1H3,(H2,16,19)
InChIKeyXECXXDARDFJPAV-UHFFFAOYSA-N
XLogP4.18
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.18
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 2,5-dibromo-N-(2-carbamothioylphenyl)-N-methylthiophene-3-carboxamide?
The IUPAC name of 2,5-dibromo-N-(2-carbamothioylphenyl)-N-methylthiophene-3-carboxamide (CID 107961851) is 2,5-dibromo-N-(2-carbamothioylphenyl)-N-methylthiophene-3-carboxamide.
What is the SMILES notation for 2,5-dibromo-N-(2-carbamothioylphenyl)-N-methylthiophene-3-carboxamide?
The canonical SMILES for 2,5-dibromo-N-(2-carbamothioylphenyl)-N-methylthiophene-3-carboxamide is CN(C(=O)c1cc(Br)sc1Br)c1ccccc1C(N)=S.
What is the InChIKey of 2,5-dibromo-N-(2-carbamothioylphenyl)-N-methylthiophene-3-carboxamide?
The InChIKey is XECXXDARDFJPAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10Br2N2OS2/c1-17(9-5-3-2-4-7(9)12(16)19)13(18)8-6-10(14)20-11(8)15/h2-6H,1H3,(H2,16,19).
What are the key properties of 2,5-dibromo-N-(2-carbamothioylphenyl)-N-methylthiophene-3-carboxamide?
2,5-dibromo-N-(2-carbamothioylphenyl)-N-methylthiophene-3-carboxamide has a molecular weight of 434.18 g/mol, XLogP of 4.18, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dibromo-N-(2-carbamothioylphenyl)-N-methylthiophene-3-carboxamide is sourced from PubChem (CID 107961851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).