5-(5-bromo-2-methylphenoxy)pentanethioamide

C12H16BrNOS — CID 107283880

IUPAC5-(5-bromo-2-methylphenoxy)pentanethioamide
SMILESCc1ccc(Br)cc1OCCCCC(N)=S
InChIInChI=1S/C12H16BrNOS/c1-9-5-6-10(13)8-11(9)15-7-3-2-4-12(14)16/h5-6,8H,2-4,7H2,1H3,(H2,14,16)
InChIKeyJZJGJVHTXDWXNP-UHFFFAOYSA-N
MW302.24 g/mol
LogP3.59
Rot. Bonds6

About 5-(5-bromo-2-methylphenoxy)pentanethioamide

5-(5-bromo-2-methylphenoxy)pentanethioamide (PubChem CID 107283880) has the molecular formula C12H16BrNOS and a molecular weight of 302.24 g/mol. Its IUPAC name is 5-(5-bromo-2-methylphenoxy)pentanethioamide.

Molecular Properties

Compound Name5-(5-bromo-2-methylphenoxy)pentanethioamide
PubChem CID107283880
Molecular FormulaC12H16BrNOS
Molecular Weight302.24 g/mol
Exact Mass301.01
IUPAC Name5-(5-bromo-2-methylphenoxy)pentanethioamide
SMILESCc1ccc(Br)cc1OCCCCC(N)=S
InChIInChI=1S/C12H16BrNOS/c1-9-5-6-10(13)8-11(9)15-7-3-2-4-12(14)16/h5-6,8H,2-4,7H2,1H3,(H2,14,16)
InChIKeyJZJGJVHTXDWXNP-UHFFFAOYSA-N
XLogP3.59
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.24
LogP ≤ 53.59
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

4-(5-bromo-2-methylphenoxy)butan-1-amine
CID 107283575
3-(5-bromo-2-methylphenoxy)propan-1-amine
CID 82648257
4-bromo-2-hexoxy-1-methylbenzene
CID 59244054
5-(5-bromo-2-methylphenoxy)pentane-1-thiol
CID 107287321
O-(5-bromo-2-methylphenyl) carbamothioate
CID 154518622
3-(5-fluoro-2-methylphenoxy)propanethioamide
CID 102981847
4-bromo-2-(2-chloroethoxy)-1-methylbenzene
CID 107283647
2-[1-[(5-bromo-2-methylphenoxy)methyl]cyclopropyl]ethanethioamide
CID 107283905
methyl 3-(5-bromo-2-methylphenoxy)propanoate
CID 107283195
4-bromo-1-methyl-2-[2-(trifluoromethoxy)ethoxy]benzene
CID 107284110
4-(5-bromo-2-methylphenoxy)-1-phenylbutan-1-one
CID 107285074
4-bromo-2-(3,3-dimethylbutoxy)-1-methylbenzene
CID 107283981

Frequently Asked Questions

What is the IUPAC name of 5-(5-bromo-2-methylphenoxy)pentanethioamide?
The IUPAC name of 5-(5-bromo-2-methylphenoxy)pentanethioamide (CID 107283880) is 5-(5-bromo-2-methylphenoxy)pentanethioamide.
What is the SMILES notation for 5-(5-bromo-2-methylphenoxy)pentanethioamide?
The canonical SMILES for 5-(5-bromo-2-methylphenoxy)pentanethioamide is Cc1ccc(Br)cc1OCCCCC(N)=S.
What is the InChIKey of 5-(5-bromo-2-methylphenoxy)pentanethioamide?
The InChIKey is JZJGJVHTXDWXNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNOS/c1-9-5-6-10(13)8-11(9)15-7-3-2-4-12(14)16/h5-6,8H,2-4,7H2,1H3,(H2,14,16).
What are the key properties of 5-(5-bromo-2-methylphenoxy)pentanethioamide?
5-(5-bromo-2-methylphenoxy)pentanethioamide has a molecular weight of 302.24 g/mol, XLogP of 3.59, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-bromo-2-methylphenoxy)pentanethioamide is sourced from PubChem (CID 107283880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).