3-bromo-5-methyl-N-(2-prop-2-enylsulfanylphenyl)benzamide

C17H16BrNOS — CID 104851985

IUPAC3-bromo-5-methyl-N-(2-prop-2-enylsulfanylphenyl)benzamide
SMILESC=CCSc1ccccc1NC(=O)c1cc(C)cc(Br)c1
InChIInChI=1S/C17H16BrNOS/c1-3-8-21-16-7-5-4-6-15(16)19-17(20)13-9-12(2)10-14(18)11-13/h3-7,9-11H,1,8H2,2H3,(H,19,20)
InChIKeyUYCKCMLIZGTPJJ-UHFFFAOYSA-N
MW362.29 g/mol
LogP5.29
Rot. Bonds5

About 3-bromo-5-methyl-N-(2-prop-2-enylsulfanylphenyl)benzamide

3-bromo-5-methyl-N-(2-prop-2-enylsulfanylphenyl)benzamide (PubChem CID 104851985) has the molecular formula C17H16BrNOS and a molecular weight of 362.29 g/mol. Its IUPAC name is 3-bromo-5-methyl-N-(2-prop-2-enylsulfanylphenyl)benzamide.

Molecular Properties

Compound Name3-bromo-5-methyl-N-(2-prop-2-enylsulfanylphenyl)benzamide
PubChem CID104851985
Molecular FormulaC17H16BrNOS
Molecular Weight362.29 g/mol
Exact Mass361.01
IUPAC Name3-bromo-5-methyl-N-(2-prop-2-enylsulfanylphenyl)benzamide
SMILESC=CCSc1ccccc1NC(=O)c1cc(C)cc(Br)c1
InChIInChI=1S/C17H16BrNOS/c1-3-8-21-16-7-5-4-6-15(16)19-17(20)13-9-12(2)10-14(18)11-13/h3-7,9-11H,1,8H2,2H3,(H,19,20)
InChIKeyUYCKCMLIZGTPJJ-UHFFFAOYSA-N
XLogP5.29
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.29
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-3-chloro-N-(2-prop-2-enylsulfanylphenyl)benzamide
CID 81296027
4-acetamido-N-(2-prop-2-enylsulfanylphenyl)benzamide
CID 33002746
3-bromo-5-methyl-N-(2-propan-2-ylphenyl)benzamide
CID 104851756
ethyl N-(2-prop-2-enylsulfanylphenyl)carbamate
CID 60661108
N-[2-(aminomethyl)phenyl]-3-bromo-5-methylbenzamide
CID 115999651
2,3-dimethyl-N-(2-prop-2-enylsulfanylphenyl)-1H-indole-5-carboxamide
CID 46636880
3-nitro-N-(2-prop-2-enylsulfanylphenyl)benzamide
CID 27990972
2-(aminomethyl)-N-(2-prop-2-enylsulfanylphenyl)pyridine-4-carboxamide
CID 114325909
2-methoxy-N-(2-prop-2-enylsulfanylphenyl)propanamide
CID 113225560
3-bromo-N-(2,3-dimethylphenyl)-5-methylbenzamide
CID 104851827
3-oxo-N-(2-prop-2-enylsulfanylphenyl)butanamide
CID 54867229
3-amino-2-methyl-N-(2-prop-2-enylsulfanylphenyl)benzamide
CID 61102392

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-methyl-N-(2-prop-2-enylsulfanylphenyl)benzamide?
The IUPAC name of 3-bromo-5-methyl-N-(2-prop-2-enylsulfanylphenyl)benzamide (CID 104851985) is 3-bromo-5-methyl-N-(2-prop-2-enylsulfanylphenyl)benzamide.
What is the SMILES notation for 3-bromo-5-methyl-N-(2-prop-2-enylsulfanylphenyl)benzamide?
The canonical SMILES for 3-bromo-5-methyl-N-(2-prop-2-enylsulfanylphenyl)benzamide is C=CCSc1ccccc1NC(=O)c1cc(C)cc(Br)c1.
What is the InChIKey of 3-bromo-5-methyl-N-(2-prop-2-enylsulfanylphenyl)benzamide?
The InChIKey is UYCKCMLIZGTPJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrNOS/c1-3-8-21-16-7-5-4-6-15(16)19-17(20)13-9-12(2)10-14(18)11-13/h3-7,9-11H,1,8H2,2H3,(H,19,20).
What are the key properties of 3-bromo-5-methyl-N-(2-prop-2-enylsulfanylphenyl)benzamide?
3-bromo-5-methyl-N-(2-prop-2-enylsulfanylphenyl)benzamide has a molecular weight of 362.29 g/mol, XLogP of 5.29, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-methyl-N-(2-prop-2-enylsulfanylphenyl)benzamide is sourced from PubChem (CID 104851985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).