N-(2,6-dibromophenyl)-3-sulfanylpropanamide

C9H9Br2NOS — CID 107604205

IUPACN-(2,6-dibromophenyl)-3-sulfanylpropanamide
SMILESO=C(CCS)Nc1c(Br)cccc1Br
InChIInChI=1S/C9H9Br2NOS/c10-6-2-1-3-7(11)9(6)12-8(13)4-5-14/h1-3,14H,4-5H2,(H,12,13)
InChIKeyBVBJSBAFCGHAAP-UHFFFAOYSA-N
MW339.05 g/mol
LogP3.47
Rot. Bonds3

About N-(2,6-dibromophenyl)-3-sulfanylpropanamide

N-(2,6-dibromophenyl)-3-sulfanylpropanamide (PubChem CID 107604205) has the molecular formula C9H9Br2NOS and a molecular weight of 339.05 g/mol. Its IUPAC name is N-(2,6-dibromophenyl)-3-sulfanylpropanamide.

Molecular Properties

Compound NameN-(2,6-dibromophenyl)-3-sulfanylpropanamide
PubChem CID107604205
Molecular FormulaC9H9Br2NOS
Molecular Weight339.05 g/mol
Exact Mass336.88
IUPAC NameN-(2,6-dibromophenyl)-3-sulfanylpropanamide
SMILESO=C(CCS)Nc1c(Br)cccc1Br
InChIInChI=1S/C9H9Br2NOS/c10-6-2-1-3-7(11)9(6)12-8(13)4-5-14/h1-3,14H,4-5H2,(H,12,13)
InChIKeyBVBJSBAFCGHAAP-UHFFFAOYSA-N
XLogP3.47
TPSA29.10 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.05
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(2,6-dibromophenyl)propanamide
CID 103863189
(3E)-3-amino-N-(2,6-dibromophenyl)-3-hydroxyiminopropanamide
CID 107602387
5-amino-N-(2-bromo-6-fluorophenyl)pentanamide
CID 107599895
2-[2-(aminomethyl)phenyl]-N-(2,6-dibromophenyl)acetamide
CID 107599693
2-[2-(2,6-dibromoanilino)-2-oxoethyl]benzoic acid
CID 107596792
N-(2,6-dibromophenyl)-3-piperidin-2-ylpropanamide
CID 107599604
3-bromo-2-(hexanoylamino)benzoic acid
CID 63112965
N,N'-bis(2-bromophenyl)butanediamide
CID 1039657
3-bromo-2-(nonanoylamino)benzoic acid
CID 63405626
3-amino-3-cyclopropyl-N-(2,6-dibromophenyl)propanamide
CID 107599767
N-(2-bromo-6-fluorophenyl)-2-(4-sulfanylphenyl)acetamide
CID 107604233
2-[(2,6-dibromophenyl)carbamoylamino]-3-hydroxypropanoic acid
CID 107601798

Frequently Asked Questions

What is the IUPAC name of N-(2,6-dibromophenyl)-3-sulfanylpropanamide?
The IUPAC name of N-(2,6-dibromophenyl)-3-sulfanylpropanamide (CID 107604205) is N-(2,6-dibromophenyl)-3-sulfanylpropanamide.
What is the SMILES notation for N-(2,6-dibromophenyl)-3-sulfanylpropanamide?
The canonical SMILES for N-(2,6-dibromophenyl)-3-sulfanylpropanamide is O=C(CCS)Nc1c(Br)cccc1Br.
What is the InChIKey of N-(2,6-dibromophenyl)-3-sulfanylpropanamide?
The InChIKey is BVBJSBAFCGHAAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9Br2NOS/c10-6-2-1-3-7(11)9(6)12-8(13)4-5-14/h1-3,14H,4-5H2,(H,12,13).
What are the key properties of N-(2,6-dibromophenyl)-3-sulfanylpropanamide?
N-(2,6-dibromophenyl)-3-sulfanylpropanamide has a molecular weight of 339.05 g/mol, XLogP of 3.47, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dibromophenyl)-3-sulfanylpropanamide is sourced from PubChem (CID 107604205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).