N-[(2-bromophenyl)methyl]-N-methyl-4-sulfanylthiophene-2-carboxamide

C13H12BrNOS2 — CID 107024313

IUPACN-[(2-bromophenyl)methyl]-N-methyl-4-sulfanylthiophene-2-carboxamide
SMILESCN(Cc1ccccc1Br)C(=O)c1cc(S)cs1
InChIInChI=1S/C13H12BrNOS2/c1-15(7-9-4-2-3-5-11(9)14)13(16)12-6-10(17)8-18-12/h2-6,8,17H,7H2,1H3
InChIKeyMXPZOVJWSRDHPF-UHFFFAOYSA-N
MW342.28 g/mol
LogP4.07
Rot. Bonds3

About N-[(2-bromophenyl)methyl]-N-methyl-4-sulfanylthiophene-2-carboxamide

N-[(2-bromophenyl)methyl]-N-methyl-4-sulfanylthiophene-2-carboxamide (PubChem CID 107024313) has the molecular formula C13H12BrNOS2 and a molecular weight of 342.28 g/mol. Its IUPAC name is N-[(2-bromophenyl)methyl]-N-methyl-4-sulfanylthiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(2-bromophenyl)methyl]-N-methyl-4-sulfanylthiophene-2-carboxamide
PubChem CID107024313
Molecular FormulaC13H12BrNOS2
Molecular Weight342.28 g/mol
Exact Mass340.95
IUPAC NameN-[(2-bromophenyl)methyl]-N-methyl-4-sulfanylthiophene-2-carboxamide
SMILESCN(Cc1ccccc1Br)C(=O)c1cc(S)cs1
InChIInChI=1S/C13H12BrNOS2/c1-15(7-9-4-2-3-5-11(9)14)13(16)12-6-10(17)8-18-12/h2-6,8,17H,7H2,1H3
InChIKeyMXPZOVJWSRDHPF-UHFFFAOYSA-N
XLogP4.07
TPSA20.31 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.28
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N-benzyl-N-methyl-4-sulfanylthiophene-2-carboxamide
CID 107020696
4,5-dibromo-N-[(2-bromophenyl)methyl]-N-methylthiophene-2-carboxamide
CID 78906851
N-[(2-bromophenyl)methyl]-N,4,5-trimethylthiophene-2-carboxamide
CID 60630938
N-[(2-bromophenyl)methyl]-N-methylthieno[3,2-b]thiophene-5-carboxamide
CID 112732717
N-methyl-N-[(4-methylphenyl)methyl]-4-sulfanylthiophene-2-carboxamide
CID 107021894
3-bromo-N-[(2-bromophenyl)methyl]-N,4-dimethylbenzamide
CID 81472236
N-[(4-chlorophenyl)methyl]-N-methyl-4-sulfanylthiophene-2-carboxamide
CID 107024271
N-[(2-bromophenyl)methyl]-3,4-dihydroxy-N-methylbenzamide
CID 103955411
N-methyl-N-propyl-4-sulfanylthiophene-2-carboxamide
CID 107022451
N-[(2-bromophenyl)methyl]-N-methyl-3,5-dinitrobenzamide
CID 32812242
N-[(2-bromophenyl)methyl]-2,6-dichloro-N-methylbenzamide
CID 60630835
2-amino-N-[(2-bromophenyl)methyl]-N-methylbenzamide
CID 55028935

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromophenyl)methyl]-N-methyl-4-sulfanylthiophene-2-carboxamide?
The IUPAC name of N-[(2-bromophenyl)methyl]-N-methyl-4-sulfanylthiophene-2-carboxamide (CID 107024313) is N-[(2-bromophenyl)methyl]-N-methyl-4-sulfanylthiophene-2-carboxamide.
What is the SMILES notation for N-[(2-bromophenyl)methyl]-N-methyl-4-sulfanylthiophene-2-carboxamide?
The canonical SMILES for N-[(2-bromophenyl)methyl]-N-methyl-4-sulfanylthiophene-2-carboxamide is CN(Cc1ccccc1Br)C(=O)c1cc(S)cs1.
What is the InChIKey of N-[(2-bromophenyl)methyl]-N-methyl-4-sulfanylthiophene-2-carboxamide?
The InChIKey is MXPZOVJWSRDHPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrNOS2/c1-15(7-9-4-2-3-5-11(9)14)13(16)12-6-10(17)8-18-12/h2-6,8,17H,7H2,1H3.
What are the key properties of N-[(2-bromophenyl)methyl]-N-methyl-4-sulfanylthiophene-2-carboxamide?
N-[(2-bromophenyl)methyl]-N-methyl-4-sulfanylthiophene-2-carboxamide has a molecular weight of 342.28 g/mol, XLogP of 4.07, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromophenyl)methyl]-N-methyl-4-sulfanylthiophene-2-carboxamide is sourced from PubChem (CID 107024313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).