3-(2-bromoanilino)-2-methylpropanethioamide

C10H13BrN2S — CID 82093456

IUPAC3-(2-bromoanilino)-2-methylpropanethioamide
SMILESCC(CNc1ccccc1Br)C(N)=S
InChIInChI=1S/C10H13BrN2S/c1-7(10(12)14)6-13-9-5-3-2-4-8(9)11/h2-5,7,13H,6H2,1H3,(H2,12,14)
InChIKeyMTQIOFAUXHFSRP-UHFFFAOYSA-N
MW273.20 g/mol
LogP2.78
Rot. Bonds4

About 3-(2-bromoanilino)-2-methylpropanethioamide

3-(2-bromoanilino)-2-methylpropanethioamide (PubChem CID 82093456) has the molecular formula C10H13BrN2S and a molecular weight of 273.20 g/mol. Its IUPAC name is 3-(2-bromoanilino)-2-methylpropanethioamide.

Molecular Properties

Compound Name3-(2-bromoanilino)-2-methylpropanethioamide
PubChem CID82093456
Molecular FormulaC10H13BrN2S
Molecular Weight273.20 g/mol
Exact Mass272.00
IUPAC Name3-(2-bromoanilino)-2-methylpropanethioamide
SMILESCC(CNc1ccccc1Br)C(N)=S
InChIInChI=1S/C10H13BrN2S/c1-7(10(12)14)6-13-9-5-3-2-4-8(9)11/h2-5,7,13H,6H2,1H3,(H2,12,14)
InChIKeyMTQIOFAUXHFSRP-UHFFFAOYSA-N
XLogP2.78
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.20
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(2-chloroanilino)-2-methylpropanethioamide
CID 82081467
3-anilino-2-methylpropanethioamide
CID 82075999
2-[(3-amino-2-methyl-3-sulfanylidenepropyl)-methylamino]-N-(2-bromophenyl)acetamide
CID 54991682
2-bromo-6-(2-methylsulfanylpropylamino)benzenecarbothioamide
CID 114882712
3-(5-chloro-2-methylanilino)-2-methylpropanethioamide
CID 82085013
1-(2-bromoanilino)-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
CID 60896653
2-bromo-N-ethylaniline;hydrobromide
CID 175521152
2-methyl-3-(naphthalen-1-ylsulfonylamino)propanethioamide
CID 114795498
N-(3-amino-2-methyl-3-sulfanylidenepropyl)benzamide
CID 62668191
3-amino-N-(2-bromophenyl)-3-sulfanylidenepropanamide
CID 28942474
ethyl 2-(2-bromoanilino)-4-methoxy-4-methylpentanoate
CID 106675965
3-(2-bromo-5-chloroanilino)-2-methylpropanamide
CID 81280704

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromoanilino)-2-methylpropanethioamide?
The IUPAC name of 3-(2-bromoanilino)-2-methylpropanethioamide (CID 82093456) is 3-(2-bromoanilino)-2-methylpropanethioamide.
What is the SMILES notation for 3-(2-bromoanilino)-2-methylpropanethioamide?
The canonical SMILES for 3-(2-bromoanilino)-2-methylpropanethioamide is CC(CNc1ccccc1Br)C(N)=S.
What is the InChIKey of 3-(2-bromoanilino)-2-methylpropanethioamide?
The InChIKey is MTQIOFAUXHFSRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrN2S/c1-7(10(12)14)6-13-9-5-3-2-4-8(9)11/h2-5,7,13H,6H2,1H3,(H2,12,14).
What are the key properties of 3-(2-bromoanilino)-2-methylpropanethioamide?
3-(2-bromoanilino)-2-methylpropanethioamide has a molecular weight of 273.20 g/mol, XLogP of 2.78, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromoanilino)-2-methylpropanethioamide is sourced from PubChem (CID 82093456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).