3-[(4-bromophenyl)methoxy]propanethioamide

C10H12BrNOS — CID 82827144

IUPAC3-[(4-bromophenyl)methoxy]propanethioamide
SMILESNC(=S)CCOCc1ccc(Br)cc1
InChIInChI=1S/C10H12BrNOS/c11-9-3-1-8(2-4-9)7-13-6-5-10(12)14/h1-4H,5-7H2,(H2,12,14)
InChIKeyLRLBBQNBEOXTNG-UHFFFAOYSA-N
MW274.18 g/mol
LogP2.64
Rot. Bonds5

About 3-[(4-bromophenyl)methoxy]propanethioamide

3-[(4-bromophenyl)methoxy]propanethioamide (PubChem CID 82827144) has the molecular formula C10H12BrNOS and a molecular weight of 274.18 g/mol. Its IUPAC name is 3-[(4-bromophenyl)methoxy]propanethioamide.

Molecular Properties

Compound Name3-[(4-bromophenyl)methoxy]propanethioamide
PubChem CID82827144
Molecular FormulaC10H12BrNOS
Molecular Weight274.18 g/mol
Exact Mass272.98
IUPAC Name3-[(4-bromophenyl)methoxy]propanethioamide
SMILESNC(=S)CCOCc1ccc(Br)cc1
InChIInChI=1S/C10H12BrNOS/c11-9-3-1-8(2-4-9)7-13-6-5-10(12)14/h1-4H,5-7H2,(H2,12,14)
InChIKeyLRLBBQNBEOXTNG-UHFFFAOYSA-N
XLogP2.64
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.18
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-bromo-4-[3-[(4-bromophenyl)methoxy]propoxymethyl]benzene
CID 101050292
hydrazinyl 3-[(4-bromophenyl)methoxy]propanoate
CID 82826216
2-[(4-bromophenyl)methoxy]acetamide
CID 82831352
5-[(4-bromophenyl)methoxy]pentanoic acid
CID 82827863
1-bromo-4-(3,3-dimethylbutoxymethyl)benzene
CID 66225376
4-(2-methoxyethoxymethyl)benzenecarbothioamide
CID 24697580
bis[(4-bromophenyl)methyl] butanedioate
CID 91729053
2-amino-3-[(4-bromophenyl)methoxy]propanamide
CID 82827712
3-[2-(4-bromophenyl)ethoxy]propanoic acid
CID 68701118
3-[(4-bromophenyl)methoxy]-N-methylpropan-1-amine
CID 82831550
2-[(4-bromophenyl)methoxy]-N-ethylethanamine
CID 62337818
2-[2-[(4-bromophenyl)methoxy]ethyl]pyridine
CID 54970606

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromophenyl)methoxy]propanethioamide?
The IUPAC name of 3-[(4-bromophenyl)methoxy]propanethioamide (CID 82827144) is 3-[(4-bromophenyl)methoxy]propanethioamide.
What is the SMILES notation for 3-[(4-bromophenyl)methoxy]propanethioamide?
The canonical SMILES for 3-[(4-bromophenyl)methoxy]propanethioamide is NC(=S)CCOCc1ccc(Br)cc1.
What is the InChIKey of 3-[(4-bromophenyl)methoxy]propanethioamide?
The InChIKey is LRLBBQNBEOXTNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrNOS/c11-9-3-1-8(2-4-9)7-13-6-5-10(12)14/h1-4H,5-7H2,(H2,12,14).
What are the key properties of 3-[(4-bromophenyl)methoxy]propanethioamide?
3-[(4-bromophenyl)methoxy]propanethioamide has a molecular weight of 274.18 g/mol, XLogP of 2.64, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromophenyl)methoxy]propanethioamide is sourced from PubChem (CID 82827144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).