N-[(2-bromo-4-methylphenyl)carbamothioyl]-4-(4-methylphenoxy)butanamide

C19H21BrN2O2S — CID 19188606

IUPACN-[(2-bromo-4-methylphenyl)carbamothioyl]-4-(4-methylphenoxy)butanamide
SMILESCc1ccc(OCCCC(=O)NC(=S)Nc2ccc(C)cc2Br)cc1
InChIInChI=1S/C19H21BrN2O2S/c1-13-5-8-15(9-6-13)24-11-3-4-18(23)22-19(25)21-17-10-7-14(2)12-16(17)20/h5-10,12H,3-4,11H2,1-2H3,(H2,21,22,23,25)
InChIKeyJXISMHRIMCXJNY-UHFFFAOYSA-N
MW421.36 g/mol
LogP4.74
Rot. Bonds6

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

N-[(2-bromo-4-methylphenyl)carbamothioyl]-4-(4-methylphenoxy)butanamide (PubChem CID 19188606) has the molecular formula C19H21BrN2O2S and a molecular weight of 421.36 g/mol. Its IUPAC name is N-[(2-bromo-4-methylphenyl)carbamothioyl]-4-(4-methylphenoxy)butanamide.

Molecular Properties

Compound NameN-[(2-bromo-4-methylphenyl)carbamothioyl]-4-(4-methylphenoxy)butanamide
PubChem CID19188606
Molecular FormulaC19H21BrN2O2S
Molecular Weight421.36 g/mol
Exact Mass420.05
IUPAC NameN-[(2-bromo-4-methylphenyl)carbamothioyl]-4-(4-methylphenoxy)butanamide
SMILESCc1ccc(OCCCC(=O)NC(=S)Nc2ccc(C)cc2Br)cc1
InChIInChI=1S/C19H21BrN2O2S/c1-13-5-8-15(9-6-13)24-11-3-4-18(23)22-19(25)21-17-10-7-14(2)12-16(17)20/h5-10,12H,3-4,11H2,1-2H3,(H2,21,22,23,25)
InChIKeyJXISMHRIMCXJNY-UHFFFAOYSA-N
XLogP4.74
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.36
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-bromo-4-methylphenyl)-4-(4-methylphenoxy)butanamide
CID 7695554
N-[(2-bromo-4-methylphenyl)carbamothioyl]hexanamide
CID 54784813
2-methoxyethyl 4-[(2-bromo-4-methylphenyl)carbamothioylamino]-4-oxobutanoate
CID 54784712
N-[(3-bromophenyl)carbamothioyl]-4-(4-methylphenoxy)butanamide
CID 19188591
methyl 2-[4-(4-methylphenoxy)butanoylcarbamothioylamino]benzoate
CID 19188564
N-[(3,4-dimethylphenyl)carbamothioyl]-4-(4-methylphenoxy)butanamide
CID 19188536
N-[(2-bromo-4-methylphenyl)carbamothioyl]-2-(3-methylphenoxy)acetamide
CID 19167845
N-[(2-bromo-4-methylphenyl)carbamothioyl]-2-(2,5-dimethylphenoxy)acetamide
CID 1188241
N-[(5-chloro-2-methylphenyl)carbamothioyl]-4-(4-chlorophenoxy)butanamide
CID 19188880
4-(4-methylphenoxy)-N-(2-methylpropylcarbamothioyl)butanamide
CID 19188516
N-[(2-bromo-4-methylphenyl)carbamothioyl]-2-cyclopentylacetamide
CID 54786588
N-(2-bromo-4-methylphenyl)-3-(4-butoxyphenyl)prop-2-enamide
CID 3590404

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-4-methylphenyl)carbamothioyl]-4-(4-methylphenoxy)butanamide?
The IUPAC name of N-[(2-bromo-4-methylphenyl)carbamothioyl]-4-(4-methylphenoxy)butanamide (CID 19188606) is N-[(2-bromo-4-methylphenyl)carbamothioyl]-4-(4-methylphenoxy)butanamide.
What is the SMILES notation for N-[(2-bromo-4-methylphenyl)carbamothioyl]-4-(4-methylphenoxy)butanamide?
The canonical SMILES for N-[(2-bromo-4-methylphenyl)carbamothioyl]-4-(4-methylphenoxy)butanamide is Cc1ccc(OCCCC(=O)NC(=S)Nc2ccc(C)cc2Br)cc1.
What is the InChIKey of N-[(2-bromo-4-methylphenyl)carbamothioyl]-4-(4-methylphenoxy)butanamide?
The InChIKey is JXISMHRIMCXJNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrN2O2S/c1-13-5-8-15(9-6-13)24-11-3-4-18(23)22-19(25)21-17-10-7-14(2)12-16(17)20/h5-10,12H,3-4,11H2,1-2H3,(H2,21,22,23,25).
What are the key properties of N-[(2-bromo-4-methylphenyl)carbamothioyl]-4-(4-methylphenoxy)butanamide?
N-[(2-bromo-4-methylphenyl)carbamothioyl]-4-(4-methylphenoxy)butanamide has a molecular weight of 421.36 g/mol, XLogP of 4.74, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromo-4-methylphenyl)carbamothioyl]-4-(4-methylphenoxy)butanamide is sourced from PubChem (CID 19188606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).