N-[(2-bromo-4-methylphenyl)carbamothioyl]hexanamide

C14H19BrN2OS — CID 54784813

IUPACN-[(2-bromo-4-methylphenyl)carbamothioyl]hexanamide
SMILESCCCCCC(=O)NC(=S)Nc1ccc(C)cc1Br
InChIInChI=1S/C14H19BrN2OS/c1-3-4-5-6-13(18)17-14(19)16-12-8-7-10(2)9-11(12)15/h7-9H,3-6H2,1-2H3,(H2,16,17,18,19)
InChIKeyOPPXZRMCMIJXIR-UHFFFAOYSA-N
MW343.29 g/mol
LogP4.15
Rot. Bonds5

About N-[(2-bromo-4-methylphenyl)carbamothioyl]hexanamide

N-[(2-bromo-4-methylphenyl)carbamothioyl]hexanamide (PubChem CID 54784813) has the molecular formula C14H19BrN2OS and a molecular weight of 343.29 g/mol. Its IUPAC name is N-[(2-bromo-4-methylphenyl)carbamothioyl]hexanamide.

Molecular Properties

Compound NameN-[(2-bromo-4-methylphenyl)carbamothioyl]hexanamide
PubChem CID54784813
Molecular FormulaC14H19BrN2OS
Molecular Weight343.29 g/mol
Exact Mass342.04
IUPAC NameN-[(2-bromo-4-methylphenyl)carbamothioyl]hexanamide
SMILESCCCCCC(=O)NC(=S)Nc1ccc(C)cc1Br
InChIInChI=1S/C14H19BrN2OS/c1-3-4-5-6-13(18)17-14(19)16-12-8-7-10(2)9-11(12)15/h7-9H,3-6H2,1-2H3,(H2,16,17,18,19)
InChIKeyOPPXZRMCMIJXIR-UHFFFAOYSA-N
XLogP4.15
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.29
LogP ≤ 54.15
H-Bond Donors ≤ 52
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

N-[(2,4-dimethylphenyl)carbamothioyl]heptanamide
CID 54789192
N-[(2-bromo-4-methylphenyl)carbamothioyl]-4-(4-methylphenoxy)butanamide
CID 19188606
2-methoxyethyl 4-[(2-bromo-4-methylphenyl)carbamothioylamino]-4-oxobutanoate
CID 54784712
N-[(4-bromo-2-fluorophenyl)carbamothioyl]pentanamide
CID 17100465
N-[(2-bromo-4-methylphenyl)carbamothioyl]-2-pentoxybenzamide
CID 54784782
N-[(2-bromo-4-methylphenyl)carbamothioyl]-2-cyclopentylacetamide
CID 54786588
3-bromo-N-[(2-bromo-4-methylphenyl)carbamothioyl]-4-hexoxybenzamide
CID 54784702
N-(2-bromo-5-methylphenyl)decanamide
CID 82757665
N-[(2-bromo-4-methylphenyl)carbamothioyl]-2-(2,5-dimethylphenoxy)acetamide
CID 1188241
N,N'-bis(2-bromo-4-methylphenyl)butanediamide
CID 1039655
5-[2-(hexanoylcarbamothioylamino)-4-methylphenyl]furan-2-carboxylic acid
CID 91687758
N-(2,4-dibromophenyl)hexanamide
CID 4251482

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-4-methylphenyl)carbamothioyl]hexanamide?
The IUPAC name of N-[(2-bromo-4-methylphenyl)carbamothioyl]hexanamide (CID 54784813) is N-[(2-bromo-4-methylphenyl)carbamothioyl]hexanamide.
What is the SMILES notation for N-[(2-bromo-4-methylphenyl)carbamothioyl]hexanamide?
The canonical SMILES for N-[(2-bromo-4-methylphenyl)carbamothioyl]hexanamide is CCCCCC(=O)NC(=S)Nc1ccc(C)cc1Br.
What is the InChIKey of N-[(2-bromo-4-methylphenyl)carbamothioyl]hexanamide?
The InChIKey is OPPXZRMCMIJXIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2OS/c1-3-4-5-6-13(18)17-14(19)16-12-8-7-10(2)9-11(12)15/h7-9H,3-6H2,1-2H3,(H2,16,17,18,19).
What are the key properties of N-[(2-bromo-4-methylphenyl)carbamothioyl]hexanamide?
N-[(2-bromo-4-methylphenyl)carbamothioyl]hexanamide has a molecular weight of 343.29 g/mol, XLogP of 4.15, 5 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)carbamothioyl]hexanamide is sourced from PubChem (CID 54784813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).