N-[(5-bromothiophen-2-yl)methyl]-2-methyl-5-sulfanylbenzamide

C13H12BrNOS2 — CID 107030605

IUPACN-[(5-bromothiophen-2-yl)methyl]-2-methyl-5-sulfanylbenzamide
SMILESCc1ccc(S)cc1C(=O)NCc1ccc(Br)s1
InChIInChI=1S/C13H12BrNOS2/c1-8-2-3-9(17)6-11(8)13(16)15-7-10-4-5-12(14)18-10/h2-6,17H,7H2,1H3,(H,15,16)
InChIKeyVGPWHTRTKPYQQT-UHFFFAOYSA-N
MW342.28 g/mol
LogP4.04
Rot. Bonds3

About N-[(5-bromothiophen-2-yl)methyl]-2-methyl-5-sulfanylbenzamide

N-[(5-bromothiophen-2-yl)methyl]-2-methyl-5-sulfanylbenzamide (PubChem CID 107030605) has the molecular formula C13H12BrNOS2 and a molecular weight of 342.28 g/mol. Its IUPAC name is N-[(5-bromothiophen-2-yl)methyl]-2-methyl-5-sulfanylbenzamide.

Molecular Properties

Compound NameN-[(5-bromothiophen-2-yl)methyl]-2-methyl-5-sulfanylbenzamide
PubChem CID107030605
Molecular FormulaC13H12BrNOS2
Molecular Weight342.28 g/mol
Exact Mass340.95
IUPAC NameN-[(5-bromothiophen-2-yl)methyl]-2-methyl-5-sulfanylbenzamide
SMILESCc1ccc(S)cc1C(=O)NCc1ccc(Br)s1
InChIInChI=1S/C13H12BrNOS2/c1-8-2-3-9(17)6-11(8)13(16)15-7-10-4-5-12(14)18-10/h2-6,17H,7H2,1H3,(H,15,16)
InChIKeyVGPWHTRTKPYQQT-UHFFFAOYSA-N
XLogP4.04
TPSA29.10 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.28
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-N-[(5-bromothiophen-2-yl)methyl]-2-methylbenzamide
CID 65307761
2-bromo-N-[(5-bromothiophen-2-yl)methyl]-5-methylbenzamide
CID 80979827
N-[(5-bromothiophen-2-yl)methyl]-4-sulfanylthiophene-2-carboxamide
CID 107030604
2-methyl-5-sulfanyl-N-(thiophen-3-ylmethyl)benzamide
CID 107029562
2-methyl-N-(1,2-oxazol-5-ylmethyl)-5-sulfanylbenzamide
CID 114186980
N-(2-methoxyethyl)-2-methyl-5-sulfanylbenzamide
CID 107019480
N-[(5-bromothiophen-2-yl)methyl]-2-(2-methylphenyl)acetamide
CID 32776290
N-[(5-bromothiophen-2-yl)methyl]-5-methylpyrazine-2-carboxamide
CID 33295313
N-[(2-fluorophenyl)methyl]-2-methyl-5-sulfanylbenzamide
CID 107021173
4-amino-N-[(5-bromothiophen-2-yl)methyl]-5-methylthiophene-2-carboxamide
CID 61139794
N-[(5-bromothiophen-2-yl)methyl]-5-(3-hydroxyprop-1-ynyl)-4-methylthiophene-2-carboxamide
CID 79989768
N-[(5-bromothiophen-2-yl)methyl]-3-chloro-4-methylthiophene-2-carboxamide
CID 103401936

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromothiophen-2-yl)methyl]-2-methyl-5-sulfanylbenzamide?
The IUPAC name of N-[(5-bromothiophen-2-yl)methyl]-2-methyl-5-sulfanylbenzamide (CID 107030605) is N-[(5-bromothiophen-2-yl)methyl]-2-methyl-5-sulfanylbenzamide.
What is the SMILES notation for N-[(5-bromothiophen-2-yl)methyl]-2-methyl-5-sulfanylbenzamide?
The canonical SMILES for N-[(5-bromothiophen-2-yl)methyl]-2-methyl-5-sulfanylbenzamide is Cc1ccc(S)cc1C(=O)NCc1ccc(Br)s1.
What is the InChIKey of N-[(5-bromothiophen-2-yl)methyl]-2-methyl-5-sulfanylbenzamide?
The InChIKey is VGPWHTRTKPYQQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrNOS2/c1-8-2-3-9(17)6-11(8)13(16)15-7-10-4-5-12(14)18-10/h2-6,17H,7H2,1H3,(H,15,16).
What are the key properties of N-[(5-bromothiophen-2-yl)methyl]-2-methyl-5-sulfanylbenzamide?
N-[(5-bromothiophen-2-yl)methyl]-2-methyl-5-sulfanylbenzamide has a molecular weight of 342.28 g/mol, XLogP of 4.04, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromothiophen-2-yl)methyl]-2-methyl-5-sulfanylbenzamide is sourced from PubChem (CID 107030605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).