N-[3-(bromomethyl)phenyl]-4-methylsulfanylbenzamide

C15H14BrNOS — CID 113273954

IUPACN-[3-(bromomethyl)phenyl]-4-methylsulfanylbenzamide
SMILESCSc1ccc(C(=O)Nc2cccc(CBr)c2)cc1
InChIInChI=1S/C15H14BrNOS/c1-19-14-7-5-12(6-8-14)15(18)17-13-4-2-3-11(9-13)10-16/h2-9H,10H2,1H3,(H,17,18)
InChIKeyRATNUIOVMCTMAG-UHFFFAOYSA-N
MW336.25 g/mol
LogP4.56
Rot. Bonds4

About N-[3-(bromomethyl)phenyl]-4-methylsulfanylbenzamide

N-[3-(bromomethyl)phenyl]-4-methylsulfanylbenzamide (PubChem CID 113273954) has the molecular formula C15H14BrNOS and a molecular weight of 336.25 g/mol. Its IUPAC name is N-[3-(bromomethyl)phenyl]-4-methylsulfanylbenzamide.

Molecular Properties

Compound NameN-[3-(bromomethyl)phenyl]-4-methylsulfanylbenzamide
PubChem CID113273954
Molecular FormulaC15H14BrNOS
Molecular Weight336.25 g/mol
Exact Mass335.00
IUPAC NameN-[3-(bromomethyl)phenyl]-4-methylsulfanylbenzamide
SMILESCSc1ccc(C(=O)Nc2cccc(CBr)c2)cc1
InChIInChI=1S/C15H14BrNOS/c1-19-14-7-5-12(6-8-14)15(18)17-13-4-2-3-11(9-13)10-16/h2-9H,10H2,1H3,(H,17,18)
InChIKeyRATNUIOVMCTMAG-UHFFFAOYSA-N
XLogP4.56
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.25
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-methylsulfanyl-N-(3-methylsulfanylphenyl)benzamide
CID 9403388
N-[3-(2-ethoxyethoxymethyl)phenyl]-4-methylsulfanylbenzamide
CID 78891809
3-[(4-methylsulfanylbenzoyl)amino]benzoic acid
CID 43238382
N-[3-(bromomethyl)phenyl]-3-fluorobenzamide
CID 114307159
N-[3-(bromomethyl)phenyl]-3,5-dichlorobenzamide
CID 77231175
1-[[3-[(4-methylsulfanylbenzoyl)amino]phenyl]methyl]piperidine-4-carboxamide
CID 78901666
N-[3-(bromomethyl)phenyl]-3-chloro-4-hydroxybenzamide
CID 114307203
4-methylsulfanyl-N-[4-[[4-[(4-methylsulfanylbenzoyl)amino]phenyl]methyl]phenyl]benzamide
CID 43980966
N-[3-(bromomethyl)phenyl]-3-chloro-4-iodobenzamide
CID 103212445
4-methylsulfanyl-N-[3-(pyridin-3-ylmethoxy)phenyl]benzamide
CID 78890950
N-[[3-(2-methylbutanoylamino)phenyl]methyl]-4-methylsulfanylbenzamide
CID 78882027
3-[[4-(bromomethyl)benzoyl]amino]benzamide
CID 103693338

Frequently Asked Questions

What is the IUPAC name of N-[3-(bromomethyl)phenyl]-4-methylsulfanylbenzamide?
The IUPAC name of N-[3-(bromomethyl)phenyl]-4-methylsulfanylbenzamide (CID 113273954) is N-[3-(bromomethyl)phenyl]-4-methylsulfanylbenzamide.
What is the SMILES notation for N-[3-(bromomethyl)phenyl]-4-methylsulfanylbenzamide?
The canonical SMILES for N-[3-(bromomethyl)phenyl]-4-methylsulfanylbenzamide is CSc1ccc(C(=O)Nc2cccc(CBr)c2)cc1.
What is the InChIKey of N-[3-(bromomethyl)phenyl]-4-methylsulfanylbenzamide?
The InChIKey is RATNUIOVMCTMAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrNOS/c1-19-14-7-5-12(6-8-14)15(18)17-13-4-2-3-11(9-13)10-16/h2-9H,10H2,1H3,(H,17,18).
What are the key properties of N-[3-(bromomethyl)phenyl]-4-methylsulfanylbenzamide?
N-[3-(bromomethyl)phenyl]-4-methylsulfanylbenzamide has a molecular weight of 336.25 g/mol, XLogP of 4.56, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(bromomethyl)phenyl]-4-methylsulfanylbenzamide is sourced from PubChem (CID 113273954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).