3-(3-bromophenyl)butanethioamide

C10H12BrNS — CID 83924012

IUPAC3-(3-bromophenyl)butanethioamide
SMILESCC(CC(N)=S)c1cccc(Br)c1
InChIInChI=1S/C10H12BrNS/c1-7(5-10(12)13)8-3-2-4-9(11)6-8/h2-4,6-7H,5H2,1H3,(H2,12,13)
InChIKeyWZCCFEDRUBWUQX-UHFFFAOYSA-N
MW258.18 g/mol
LogP3.23
Rot. Bonds3

About 3-(3-bromophenyl)butanethioamide

3-(3-bromophenyl)butanethioamide (PubChem CID 83924012) has the molecular formula C10H12BrNS and a molecular weight of 258.18 g/mol. Its IUPAC name is 3-(3-bromophenyl)butanethioamide.

Molecular Properties

Compound Name3-(3-bromophenyl)butanethioamide
PubChem CID83924012
Molecular FormulaC10H12BrNS
Molecular Weight258.18 g/mol
Exact Mass256.99
IUPAC Name3-(3-bromophenyl)butanethioamide
SMILESCC(CC(N)=S)c1cccc(Br)c1
InChIInChI=1S/C10H12BrNS/c1-7(5-10(12)13)8-3-2-4-9(11)6-8/h2-4,6-7H,5H2,1H3,(H2,12,13)
InChIKeyWZCCFEDRUBWUQX-UHFFFAOYSA-N
XLogP3.23
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.18
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-(3-bromophenyl)propane-1-thiol
CID 115038075
4-(3-bromophenyl)-3-methylbutanethioamide
CID 83924016
4-(3-bromophenyl)pentan-2-amine
CID 83912731
3-[(3-bromophenyl)sulfonylamino]pentanethioamide
CID 55101638
CID 22401835
CID 22401835
1-(3-bromophenyl)ethanamine;ethane
CID 142874111
(3R)-3-[[(1S)-1-(3-bromophenyl)ethyl]amino]butanamide
CID 96528244
2-amino-3-(3-bromophenyl)butan-1-ol
CID 83912819
deuterioethane;methyl (3S)-3-amino-3-(3-bromophenyl)propanoate;methyl (3S)-3-(3-bromophenyl)butanoate
CID 159193072
1-amino-2-(3-bromophenyl)-4-methylhexan-3-ol
CID 65187712
2-(3-bromophenyl)-N-(cyclopropylmethyl)propan-1-amine
CID 115875991
(2R)-2-[2-(3-bromophenyl)propylamino]propanoic acid
CID 122038180

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromophenyl)butanethioamide?
The IUPAC name of 3-(3-bromophenyl)butanethioamide (CID 83924012) is 3-(3-bromophenyl)butanethioamide.
What is the SMILES notation for 3-(3-bromophenyl)butanethioamide?
The canonical SMILES for 3-(3-bromophenyl)butanethioamide is CC(CC(N)=S)c1cccc(Br)c1.
What is the InChIKey of 3-(3-bromophenyl)butanethioamide?
The InChIKey is WZCCFEDRUBWUQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrNS/c1-7(5-10(12)13)8-3-2-4-9(11)6-8/h2-4,6-7H,5H2,1H3,(H2,12,13).
What are the key properties of 3-(3-bromophenyl)butanethioamide?
3-(3-bromophenyl)butanethioamide has a molecular weight of 258.18 g/mol, XLogP of 3.23, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromophenyl)butanethioamide is sourced from PubChem (CID 83924012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).