4-bromo-N,N-bis(3-methylbutyl)-2-sulfanylbenzamide

C17H26BrNOS — CID 107871654

IUPAC4-bromo-N,N-bis(3-methylbutyl)-2-sulfanylbenzamide
SMILESCC(C)CCN(CCC(C)C)C(=O)c1ccc(Br)cc1S
InChIInChI=1S/C17H26BrNOS/c1-12(2)7-9-19(10-8-13(3)4)17(20)15-6-5-14(18)11-16(15)21/h5-6,11-13,21H,7-10H2,1-4H3
InChIKeyVQXVCXZMWHUKOV-UHFFFAOYSA-N
MW372.37 g/mol
LogP5.27
Rot. Bonds7

About 4-bromo-N,N-bis(3-methylbutyl)-2-sulfanylbenzamide

4-bromo-N,N-bis(3-methylbutyl)-2-sulfanylbenzamide (PubChem CID 107871654) has the molecular formula C17H26BrNOS and a molecular weight of 372.37 g/mol. Its IUPAC name is 4-bromo-N,N-bis(3-methylbutyl)-2-sulfanylbenzamide.

Molecular Properties

Compound Name4-bromo-N,N-bis(3-methylbutyl)-2-sulfanylbenzamide
PubChem CID107871654
Molecular FormulaC17H26BrNOS
Molecular Weight372.37 g/mol
Exact Mass371.09
IUPAC Name4-bromo-N,N-bis(3-methylbutyl)-2-sulfanylbenzamide
SMILESCC(C)CCN(CCC(C)C)C(=O)c1ccc(Br)cc1S
InChIInChI=1S/C17H26BrNOS/c1-12(2)7-9-19(10-8-13(3)4)17(20)15-6-5-14(18)11-16(15)21/h5-6,11-13,21H,7-10H2,1-4H3
InChIKeyVQXVCXZMWHUKOV-UHFFFAOYSA-N
XLogP5.27
TPSA20.31 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.37
LogP ≤ 55.27
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-2-fluoro-N,N-bis(3-methylbutyl)benzamide
CID 63525644
2,5-dibromo-N,N-bis(3-methylbutyl)benzamide
CID 114371455
5-bromo-2-chloro-N,N-bis(3-methylbutyl)benzamide
CID 60653063
4-bromo-N,N-dibutyl-2-sulfanylbenzamide
CID 107022149
4-bromo-N,N-bis(2-ethoxyethyl)-2-sulfanylbenzamide
CID 107033845
4-bromo-N-butyl-N-ethyl-2-sulfanylbenzamide
CID 107020809
4-bromo-N-methyl-N-(3-methylbutan-2-yl)-2-sulfanylbenzamide
CID 107023162
4-bromo-N-methyl-N-propyl-2-sulfanylbenzamide
CID 107022449
4-bromo-N-ethyl-N-methyl-2-sulfanylbenzamide
CID 107022327
2,4-dibromo-N,N-bis(2-methylpropyl)benzamide
CID 107951816
4-bromo-N-[3-(dimethylamino)propyl]-N-methyl-2-sulfanylbenzamide
CID 107029984
4-bromo-N-cyclopropyl-N-(2-hydroxyethyl)-2-sulfanylbenzamide
CID 107026297

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N,N-bis(3-methylbutyl)-2-sulfanylbenzamide?
The IUPAC name of 4-bromo-N,N-bis(3-methylbutyl)-2-sulfanylbenzamide (CID 107871654) is 4-bromo-N,N-bis(3-methylbutyl)-2-sulfanylbenzamide.
What is the SMILES notation for 4-bromo-N,N-bis(3-methylbutyl)-2-sulfanylbenzamide?
The canonical SMILES for 4-bromo-N,N-bis(3-methylbutyl)-2-sulfanylbenzamide is CC(C)CCN(CCC(C)C)C(=O)c1ccc(Br)cc1S.
What is the InChIKey of 4-bromo-N,N-bis(3-methylbutyl)-2-sulfanylbenzamide?
The InChIKey is VQXVCXZMWHUKOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26BrNOS/c1-12(2)7-9-19(10-8-13(3)4)17(20)15-6-5-14(18)11-16(15)21/h5-6,11-13,21H,7-10H2,1-4H3.
What are the key properties of 4-bromo-N,N-bis(3-methylbutyl)-2-sulfanylbenzamide?
4-bromo-N,N-bis(3-methylbutyl)-2-sulfanylbenzamide has a molecular weight of 372.37 g/mol, XLogP of 5.27, 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-bis(3-methylbutyl)-2-sulfanylbenzamide is sourced from PubChem (CID 107871654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).