N-[(5-bromo-2-methoxyphenyl)methyl]-3-sulfanylpropanamide

C11H14BrNO2S — CID 115167838

IUPACN-[(5-bromo-2-methoxyphenyl)methyl]-3-sulfanylpropanamide
SMILESCOc1ccc(Br)cc1CNC(=O)CCS
InChIInChI=1S/C11H14BrNO2S/c1-15-10-3-2-9(12)6-8(10)7-13-11(14)4-5-16/h2-3,6,16H,4-5,7H2,1H3,(H,13,14)
InChIKeyPVBLWLJFBCXGMD-UHFFFAOYSA-N
MW304.21 g/mol
LogP2.39
Rot. Bonds5

About N-[(5-bromo-2-methoxyphenyl)methyl]-3-sulfanylpropanamide

N-[(5-bromo-2-methoxyphenyl)methyl]-3-sulfanylpropanamide (PubChem CID 115167838) has the molecular formula C11H14BrNO2S and a molecular weight of 304.21 g/mol. Its IUPAC name is N-[(5-bromo-2-methoxyphenyl)methyl]-3-sulfanylpropanamide.

Molecular Properties

Compound NameN-[(5-bromo-2-methoxyphenyl)methyl]-3-sulfanylpropanamide
PubChem CID115167838
Molecular FormulaC11H14BrNO2S
Molecular Weight304.21 g/mol
Exact Mass302.99
IUPAC NameN-[(5-bromo-2-methoxyphenyl)methyl]-3-sulfanylpropanamide
SMILESCOc1ccc(Br)cc1CNC(=O)CCS
InChIInChI=1S/C11H14BrNO2S/c1-15-10-3-2-9(12)6-8(10)7-13-11(14)4-5-16/h2-3,6,16H,4-5,7H2,1H3,(H,13,14)
InChIKeyPVBLWLJFBCXGMD-UHFFFAOYSA-N
XLogP2.39
TPSA38.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.21
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(5-bromo-2-methoxyphenyl)methylamino]-4-oxobutanoic acid
CID 115163690
N-[(2-methoxy-5-methylphenyl)methyl]-3-sulfanylpropanamide
CID 115167821
N-[(2-methoxy-5-propan-2-ylphenyl)methyl]-3-sulfanylpropanamide
CID 115167836
methyl N-[(5-bromo-2-methoxyphenyl)methyl]carbamate
CID 110780679
N-[(5-bromo-2-methoxyphenyl)methyl]-3,3-dimethylbutanamide
CID 49172929
2-[(5-bromo-2-methoxyphenyl)methylamino]ethylurea
CID 83111448
N-[(5-bromo-2-methoxyphenyl)methyl]-3-[(4-chlorophenyl)methylsulfanyl]propanamide
CID 5179110
N-[(5-bromo-2-methoxyphenyl)methyl]-1-cyanoformamide
CID 115172151
3-[[2-(5-bromo-2-methoxyphenyl)acetyl]amino]propanoic acid
CID 119177169
N-[(5-bromo-2-methoxyphenyl)methyl]benzamide
CID 49172987
ethyl 2-[(5-bromo-2-methoxyphenyl)methylamino]-2-oxoacetate
CID 115141965
N-[(5-bromo-2-methoxyphenyl)methyl]-2-methyl-2-(methylamino)propanamide
CID 115165713

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2-methoxyphenyl)methyl]-3-sulfanylpropanamide?
The IUPAC name of N-[(5-bromo-2-methoxyphenyl)methyl]-3-sulfanylpropanamide (CID 115167838) is N-[(5-bromo-2-methoxyphenyl)methyl]-3-sulfanylpropanamide.
What is the SMILES notation for N-[(5-bromo-2-methoxyphenyl)methyl]-3-sulfanylpropanamide?
The canonical SMILES for N-[(5-bromo-2-methoxyphenyl)methyl]-3-sulfanylpropanamide is COc1ccc(Br)cc1CNC(=O)CCS.
What is the InChIKey of N-[(5-bromo-2-methoxyphenyl)methyl]-3-sulfanylpropanamide?
The InChIKey is PVBLWLJFBCXGMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrNO2S/c1-15-10-3-2-9(12)6-8(10)7-13-11(14)4-5-16/h2-3,6,16H,4-5,7H2,1H3,(H,13,14).
What are the key properties of N-[(5-bromo-2-methoxyphenyl)methyl]-3-sulfanylpropanamide?
N-[(5-bromo-2-methoxyphenyl)methyl]-3-sulfanylpropanamide has a molecular weight of 304.21 g/mol, XLogP of 2.39, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2-methoxyphenyl)methyl]-3-sulfanylpropanamide is sourced from PubChem (CID 115167838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).