4-bromo-N,N-dibutyl-2-sulfanylbenzamide

C15H22BrNOS — CID 107022149

IUPAC4-bromo-N,N-dibutyl-2-sulfanylbenzamide
SMILESCCCCN(CCCC)C(=O)c1ccc(Br)cc1S
InChIInChI=1S/C15H22BrNOS/c1-3-5-9-17(10-6-4-2)15(18)13-8-7-12(16)11-14(13)19/h7-8,11,19H,3-6,9-10H2,1-2H3
InChIKeyAHOBAESKIJJIMV-UHFFFAOYSA-N
MW344.32 g/mol
LogP4.78
Rot. Bonds7

About 4-bromo-N,N-dibutyl-2-sulfanylbenzamide

4-bromo-N,N-dibutyl-2-sulfanylbenzamide (PubChem CID 107022149) has the molecular formula C15H22BrNOS and a molecular weight of 344.32 g/mol. Its IUPAC name is 4-bromo-N,N-dibutyl-2-sulfanylbenzamide.

Molecular Properties

Compound Name4-bromo-N,N-dibutyl-2-sulfanylbenzamide
PubChem CID107022149
Molecular FormulaC15H22BrNOS
Molecular Weight344.32 g/mol
Exact Mass343.06
IUPAC Name4-bromo-N,N-dibutyl-2-sulfanylbenzamide
SMILESCCCCN(CCCC)C(=O)c1ccc(Br)cc1S
InChIInChI=1S/C15H22BrNOS/c1-3-5-9-17(10-6-4-2)15(18)13-8-7-12(16)11-14(13)19/h7-8,11,19H,3-6,9-10H2,1-2H3
InChIKeyAHOBAESKIJJIMV-UHFFFAOYSA-N
XLogP4.78
TPSA20.31 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.32
LogP ≤ 54.78
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-butyl-N-ethyl-2-sulfanylbenzamide
CID 107020809
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-methyl-N-propyl-2-sulfanylbenzamide
CID 107022449
4-bromo-N-ethyl-N-methyl-2-sulfanylbenzamide
CID 107022327
4-bromo-N-[3-(dimethylamino)propyl]-N-methyl-2-sulfanylbenzamide
CID 107029984
N-(2-amino-2-oxoethyl)-2,5-dibromo-N-butylbenzamide
CID 114371555
2-bromo-N,N-dibutylbenzamide
CID 2843235
4-bromo-N-methyl-N-[2-oxo-2-(propylamino)ethyl]-2-sulfanylbenzamide
CID 107024860
2,5-dibromo-N-butyl-N-(2,2,2-trifluoroethyl)benzamide
CID 114371542
4-bromo-N-[2-(diethylamino)ethyl]-2-sulfanylbenzamide
CID 107019687
4-bromo-N,N-dipentylbenzamide
CID 4599077

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N,N-dibutyl-2-sulfanylbenzamide?
The IUPAC name of 4-bromo-N,N-dibutyl-2-sulfanylbenzamide (CID 107022149) is 4-bromo-N,N-dibutyl-2-sulfanylbenzamide.
What is the SMILES notation for 4-bromo-N,N-dibutyl-2-sulfanylbenzamide?
The canonical SMILES for 4-bromo-N,N-dibutyl-2-sulfanylbenzamide is CCCCN(CCCC)C(=O)c1ccc(Br)cc1S.
What is the InChIKey of 4-bromo-N,N-dibutyl-2-sulfanylbenzamide?
The InChIKey is AHOBAESKIJJIMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrNOS/c1-3-5-9-17(10-6-4-2)15(18)13-8-7-12(16)11-14(13)19/h7-8,11,19H,3-6,9-10H2,1-2H3.
What are the key properties of 4-bromo-N,N-dibutyl-2-sulfanylbenzamide?
4-bromo-N,N-dibutyl-2-sulfanylbenzamide has a molecular weight of 344.32 g/mol, XLogP of 4.78, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N,N-dibutyl-2-sulfanylbenzamide is sourced from PubChem (CID 107022149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).