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

C14H12Br2N2OS2 — CID 107961783

IUPAC2,5-dibromo-N-[(3-carbamothioylphenyl)methyl]-N-methylthiophene-3-carboxamide
SMILESCN(Cc1cccc(C(N)=S)c1)C(=O)c1cc(Br)sc1Br
InChIInChI=1S/C14H12Br2N2OS2/c1-18(14(19)10-6-11(15)21-12(10)16)7-8-3-2-4-9(5-8)13(17)20/h2-6H,7H2,1H3,(H2,17,20)
InChIKeyPSGBINOGPCYHPS-UHFFFAOYSA-N
MW448.21 g/mol
LogP4.18
Rot. Bonds4

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

2,5-dibromo-N-[(3-carbamothioylphenyl)methyl]-N-methylthiophene-3-carboxamide (PubChem CID 107961783) has the molecular formula C14H12Br2N2OS2 and a molecular weight of 448.21 g/mol. Its IUPAC name is 2,5-dibromo-N-[(3-carbamothioylphenyl)methyl]-N-methylthiophene-3-carboxamide.

Molecular Properties

Compound Name2,5-dibromo-N-[(3-carbamothioylphenyl)methyl]-N-methylthiophene-3-carboxamide
PubChem CID107961783
Molecular FormulaC14H12Br2N2OS2
Molecular Weight448.21 g/mol
Exact Mass445.88
IUPAC Name2,5-dibromo-N-[(3-carbamothioylphenyl)methyl]-N-methylthiophene-3-carboxamide
SMILESCN(Cc1cccc(C(N)=S)c1)C(=O)c1cc(Br)sc1Br
InChIInChI=1S/C14H12Br2N2OS2/c1-18(14(19)10-6-11(15)21-12(10)16)7-8-3-2-4-9(5-8)13(17)20/h2-6H,7H2,1H3,(H2,17,20)
InChIKeyPSGBINOGPCYHPS-UHFFFAOYSA-N
XLogP4.18
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.21
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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Related Compounds

5-bromo-N-[(3-carbamothioylphenyl)methyl]-N-methylfuran-2-carboxamide
CID 62967031
N-[(3-carbamothioylphenyl)methyl]-N,4,5-trimethylthiophene-2-carboxamide
CID 65239101
2,5-dibromo-N-methyl-N-[(4-methylphenyl)methyl]thiophene-3-carboxamide
CID 113237231
methyl N-[(3-carbamothioylphenyl)methyl]-N-methylcarbamate
CID 62967038
N-[(3-carbamothioylphenyl)methyl]-N-methylpyrimidine-5-carboxamide
CID 102921851
N-(3-amino-3-sulfanylidenepropyl)-2,5-dibromo-N-methylthiophene-3-carboxamide
CID 107961668
N-[(3-carbamothioylphenyl)methyl]-3-methoxy-N-methylthiophene-2-carboxamide
CID 81121564
2,5-dibromo-N-(2-carbamothioylphenyl)-N-methylthiophene-3-carboxamide
CID 107961851
N-[(3-carbamothioylphenyl)methyl]-N-methyl-2-thiophen-3-ylacetamide
CID 62967035
N-[(3-carbamothioylphenyl)methyl]-N,2-dimethylcyclopropane-1-carboxamide
CID 55141357
N-[(3-aminophenyl)methyl]-2,5-dibromo-N-propan-2-ylthiophene-3-carboxamide
CID 107959331
N-[(3-carbamothioylphenyl)methyl]-N-methylheptanamide
CID 114752780

Frequently Asked Questions

What is the IUPAC name of 2,5-dibromo-N-[(3-carbamothioylphenyl)methyl]-N-methylthiophene-3-carboxamide?
The IUPAC name of 2,5-dibromo-N-[(3-carbamothioylphenyl)methyl]-N-methylthiophene-3-carboxamide (CID 107961783) is 2,5-dibromo-N-[(3-carbamothioylphenyl)methyl]-N-methylthiophene-3-carboxamide.
What is the SMILES notation for 2,5-dibromo-N-[(3-carbamothioylphenyl)methyl]-N-methylthiophene-3-carboxamide?
The canonical SMILES for 2,5-dibromo-N-[(3-carbamothioylphenyl)methyl]-N-methylthiophene-3-carboxamide is CN(Cc1cccc(C(N)=S)c1)C(=O)c1cc(Br)sc1Br.
What is the InChIKey of 2,5-dibromo-N-[(3-carbamothioylphenyl)methyl]-N-methylthiophene-3-carboxamide?
The InChIKey is PSGBINOGPCYHPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Br2N2OS2/c1-18(14(19)10-6-11(15)21-12(10)16)7-8-3-2-4-9(5-8)13(17)20/h2-6H,7H2,1H3,(H2,17,20).
What are the key properties of 2,5-dibromo-N-[(3-carbamothioylphenyl)methyl]-N-methylthiophene-3-carboxamide?
2,5-dibromo-N-[(3-carbamothioylphenyl)methyl]-N-methylthiophene-3-carboxamide has a molecular weight of 448.21 g/mol, XLogP of 4.18, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dibromo-N-[(3-carbamothioylphenyl)methyl]-N-methylthiophene-3-carboxamide is sourced from PubChem (CID 107961783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).