N-(2-bromo-4-methylphenyl)-2-carbamothioyl-2-methylbutanamide

C13H17BrN2OS — CID 113270436

IUPACN-(2-bromo-4-methylphenyl)-2-carbamothioyl-2-methylbutanamide
SMILESCCC(C)(C(=O)Nc1ccc(C)cc1Br)C(N)=S
InChIInChI=1S/C13H17BrN2OS/c1-4-13(3,11(15)18)12(17)16-10-6-5-8(2)7-9(10)14/h5-7H,4H2,1-3H3,(H2,15,18)(H,16,17)
InChIKeyIYKYJUJNZXADKO-UHFFFAOYSA-N
MW329.26 g/mol
LogP3.40
Rot. Bonds4

About N-(2-bromo-4-methylphenyl)-2-carbamothioyl-2-methylbutanamide

N-(2-bromo-4-methylphenyl)-2-carbamothioyl-2-methylbutanamide (PubChem CID 113270436) has the molecular formula C13H17BrN2OS and a molecular weight of 329.26 g/mol. Its IUPAC name is N-(2-bromo-4-methylphenyl)-2-carbamothioyl-2-methylbutanamide.

Molecular Properties

Compound NameN-(2-bromo-4-methylphenyl)-2-carbamothioyl-2-methylbutanamide
PubChem CID113270436
Molecular FormulaC13H17BrN2OS
Molecular Weight329.26 g/mol
Exact Mass328.02
IUPAC NameN-(2-bromo-4-methylphenyl)-2-carbamothioyl-2-methylbutanamide
SMILESCCC(C)(C(=O)Nc1ccc(C)cc1Br)C(N)=S
InChIInChI=1S/C13H17BrN2OS/c1-4-13(3,11(15)18)12(17)16-10-6-5-8(2)7-9(10)14/h5-7H,4H2,1-3H3,(H2,15,18)(H,16,17)
InChIKeyIYKYJUJNZXADKO-UHFFFAOYSA-N
XLogP3.40
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.26
LogP ≤ 53.40
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

2-carbamothioyl-N-(2-fluorophenyl)-2-methylbutanamide
CID 114291833
N-(4-bromo-3-fluorophenyl)-2-carbamothioyl-2-methylbutanamide
CID 114292368
2-carbamothioyl-2-methyl-N-(2,4,5-trifluorophenyl)butanamide
CID 114292239
2-carbamothioyl-2-methyl-N-(5-methyl-2-pyridinyl)butanamide
CID 113270478
2-carbamothioyl-N-(5-chloro-2-fluorophenyl)-2-methylbutanamide
CID 113270498
N-(4-bromo-3-methoxyphenyl)-2-carbamothioyl-2-methylbutanamide
CID 82867900
N-(2-bromo-5-methylphenyl)-2,2-dimethylbutanamide
CID 82706728
N,N'-bis(2-bromo-4-methylphenyl)butanediamide
CID 1039655
(2R)-2-amino-N-(2-bromo-4-methylphenyl)-3,3-dimethylbutanamide
CID 113353272
N-(2-bromo-4-methylphenyl)-N'-(2-fluorophenyl)-2,2-dimethylpropanediamide
CID 108968743
N-(2-bromo-4-methylphenyl)-N'-tert-butyloxamide
CID 108506932
2-carbamothioyl-2-methyl-N-[1-(5-methylfuran-2-yl)ethyl]butanamide
CID 113270559

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-4-methylphenyl)-2-carbamothioyl-2-methylbutanamide?
The IUPAC name of N-(2-bromo-4-methylphenyl)-2-carbamothioyl-2-methylbutanamide (CID 113270436) is N-(2-bromo-4-methylphenyl)-2-carbamothioyl-2-methylbutanamide.
What is the SMILES notation for N-(2-bromo-4-methylphenyl)-2-carbamothioyl-2-methylbutanamide?
The canonical SMILES for N-(2-bromo-4-methylphenyl)-2-carbamothioyl-2-methylbutanamide is CCC(C)(C(=O)Nc1ccc(C)cc1Br)C(N)=S.
What is the InChIKey of N-(2-bromo-4-methylphenyl)-2-carbamothioyl-2-methylbutanamide?
The InChIKey is IYKYJUJNZXADKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2OS/c1-4-13(3,11(15)18)12(17)16-10-6-5-8(2)7-9(10)14/h5-7H,4H2,1-3H3,(H2,15,18)(H,16,17).
What are the key properties of N-(2-bromo-4-methylphenyl)-2-carbamothioyl-2-methylbutanamide?
N-(2-bromo-4-methylphenyl)-2-carbamothioyl-2-methylbutanamide has a molecular weight of 329.26 g/mol, XLogP of 3.40, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-4-methylphenyl)-2-carbamothioyl-2-methylbutanamide is sourced from PubChem (CID 113270436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).