4-(3-bromophenyl)-3-methylbutanethioamide

C11H14BrNS — CID 83924016

IUPAC4-(3-bromophenyl)-3-methylbutanethioamide
SMILESCC(CC(N)=S)Cc1cccc(Br)c1
InChIInChI=1S/C11H14BrNS/c1-8(6-11(13)14)5-9-3-2-4-10(12)7-9/h2-4,7-8H,5-6H2,1H3,(H2,13,14)
InChIKeyZXLQMVWBOJPNDR-UHFFFAOYSA-N
MW272.21 g/mol
LogP3.30
Rot. Bonds4

About 4-(3-bromophenyl)-3-methylbutanethioamide

4-(3-bromophenyl)-3-methylbutanethioamide (PubChem CID 83924016) has the molecular formula C11H14BrNS and a molecular weight of 272.21 g/mol. Its IUPAC name is 4-(3-bromophenyl)-3-methylbutanethioamide.

Molecular Properties

Compound Name4-(3-bromophenyl)-3-methylbutanethioamide
PubChem CID83924016
Molecular FormulaC11H14BrNS
Molecular Weight272.21 g/mol
Exact Mass271.00
IUPAC Name4-(3-bromophenyl)-3-methylbutanethioamide
SMILESCC(CC(N)=S)Cc1cccc(Br)c1
InChIInChI=1S/C11H14BrNS/c1-8(6-11(13)14)5-9-3-2-4-10(12)7-9/h2-4,7-8H,5-6H2,1H3,(H2,13,14)
InChIKeyZXLQMVWBOJPNDR-UHFFFAOYSA-N
XLogP3.30
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.21
LogP ≤ 53.30
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

4-(3-bromophenyl)-3-methylbutanoic acid
CID 67126232
5-(3-bromophenyl)-4-methylpentan-2-amine
CID 64719403
5-(3-bromophenyl)-4-methylpentan-2-ol
CID 64719451
3-(3-bromophenyl)butanethioamide
CID 83924012
2-bromo-3-(3-bromophenyl)propanamide
CID 104512986
2-[(3-bromophenyl)methoxy]ethanethioamide
CID 82827061
(2S)-2-amino-3-(3-bromophenyl)propan-1-ol;hydrochloride
CID 178200029
1-(3-bromophenyl)butan-2-amine;hydrochloride
CID 170888459
1-[(3-bromophenyl)methyl]-1-methyl-3-propan-2-ylthiourea
CID 115589435
2-(3-bromophenyl)-1-(4-propan-2-ylphenyl)ethanamine
CID 60819321
2-[1-(3-bromophenyl)propan-2-ylamino]propane-1,3-diol
CID 115724199
N-[(2R)-1-(3-bromophenyl)propan-2-yl]formamide
CID 125472845

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromophenyl)-3-methylbutanethioamide?
The IUPAC name of 4-(3-bromophenyl)-3-methylbutanethioamide (CID 83924016) is 4-(3-bromophenyl)-3-methylbutanethioamide.
What is the SMILES notation for 4-(3-bromophenyl)-3-methylbutanethioamide?
The canonical SMILES for 4-(3-bromophenyl)-3-methylbutanethioamide is CC(CC(N)=S)Cc1cccc(Br)c1.
What is the InChIKey of 4-(3-bromophenyl)-3-methylbutanethioamide?
The InChIKey is ZXLQMVWBOJPNDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrNS/c1-8(6-11(13)14)5-9-3-2-4-10(12)7-9/h2-4,7-8H,5-6H2,1H3,(H2,13,14).
What are the key properties of 4-(3-bromophenyl)-3-methylbutanethioamide?
4-(3-bromophenyl)-3-methylbutanethioamide has a molecular weight of 272.21 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromophenyl)-3-methylbutanethioamide is sourced from PubChem (CID 83924016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).