4-bromo-N-butyl-N-ethyl-2-sulfanylbenzamide

C13H18BrNOS — CID 107020809

IUPAC4-bromo-N-butyl-N-ethyl-2-sulfanylbenzamide
SMILESCCCCN(CC)C(=O)c1ccc(Br)cc1S
InChIInChI=1S/C13H18BrNOS/c1-3-5-8-15(4-2)13(16)11-7-6-10(14)9-12(11)17/h6-7,9,17H,3-5,8H2,1-2H3
InChIKeyHLSPBXMIVSAVDT-UHFFFAOYSA-N
MW316.26 g/mol
LogP4.00
Rot. Bonds5

About 4-bromo-N-butyl-N-ethyl-2-sulfanylbenzamide

4-bromo-N-butyl-N-ethyl-2-sulfanylbenzamide (PubChem CID 107020809) has the molecular formula C13H18BrNOS and a molecular weight of 316.26 g/mol. Its IUPAC name is 4-bromo-N-butyl-N-ethyl-2-sulfanylbenzamide.

Molecular Properties

Compound Name4-bromo-N-butyl-N-ethyl-2-sulfanylbenzamide
PubChem CID107020809
Molecular FormulaC13H18BrNOS
Molecular Weight316.26 g/mol
Exact Mass315.03
IUPAC Name4-bromo-N-butyl-N-ethyl-2-sulfanylbenzamide
SMILESCCCCN(CC)C(=O)c1ccc(Br)cc1S
InChIInChI=1S/C13H18BrNOS/c1-3-5-8-15(4-2)13(16)11-7-6-10(14)9-12(11)17/h6-7,9,17H,3-5,8H2,1-2H3
InChIKeyHLSPBXMIVSAVDT-UHFFFAOYSA-N
XLogP4.00
TPSA20.31 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.26
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-N,N-dibutyl-2-sulfanylbenzamide
CID 107022149
4-bromo-N-methyl-N-propyl-2-sulfanylbenzamide
CID 107022449
4-bromo-N-ethyl-N-methyl-2-sulfanylbenzamide
CID 107022327
4-bromo-N,N-bis(2-ethoxyethyl)-2-sulfanylbenzamide
CID 107033845
4-bromo-N,N-bis(3-methylbutyl)-2-sulfanylbenzamide
CID 107871654
4-bromo-N-[2-(diethylamino)ethyl]-2-sulfanylbenzamide
CID 107019687
2-bromo-N-butyl-N-ethylbenzamide
CID 2164030
4-bromo-N-[3-(dimethylamino)propyl]-N-methyl-2-sulfanylbenzamide
CID 107029984
4-bromo-2-chloro-N-(2-chloroethyl)-N-ethylbenzamide
CID 63395077
4-bromo-N-ethyl-2-fluoro-N-(2-hydroxyethyl)benzamide
CID 60740683
4-bromo-N-(2-chloroethyl)-N-ethyl-2-hydroxybenzamide
CID 63395588
N-(2-amino-2-oxoethyl)-2,5-dibromo-N-butylbenzamide
CID 114371555

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-butyl-N-ethyl-2-sulfanylbenzamide?
The IUPAC name of 4-bromo-N-butyl-N-ethyl-2-sulfanylbenzamide (CID 107020809) is 4-bromo-N-butyl-N-ethyl-2-sulfanylbenzamide.
What is the SMILES notation for 4-bromo-N-butyl-N-ethyl-2-sulfanylbenzamide?
The canonical SMILES for 4-bromo-N-butyl-N-ethyl-2-sulfanylbenzamide is CCCCN(CC)C(=O)c1ccc(Br)cc1S.
What is the InChIKey of 4-bromo-N-butyl-N-ethyl-2-sulfanylbenzamide?
The InChIKey is HLSPBXMIVSAVDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNOS/c1-3-5-8-15(4-2)13(16)11-7-6-10(14)9-12(11)17/h6-7,9,17H,3-5,8H2,1-2H3.
What are the key properties of 4-bromo-N-butyl-N-ethyl-2-sulfanylbenzamide?
4-bromo-N-butyl-N-ethyl-2-sulfanylbenzamide has a molecular weight of 316.26 g/mol, XLogP of 4.00, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-butyl-N-ethyl-2-sulfanylbenzamide is sourced from PubChem (CID 107020809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).