N-[(3-bromophenyl)carbamothioyl]-4-(4-methylphenoxy)butanamide

C18H19BrN2O2S — CID 19188591

IUPACN-[(3-bromophenyl)carbamothioyl]-4-(4-methylphenoxy)butanamide
SMILESCc1ccc(OCCCC(=O)NC(=S)Nc2cccc(Br)c2)cc1
InChIInChI=1S/C18H19BrN2O2S/c1-13-7-9-16(10-8-13)23-11-3-6-17(22)21-18(24)20-15-5-2-4-14(19)12-15/h2,4-5,7-10,12H,3,6,11H2,1H3,(H2,20,21,22,24)
InChIKeyXGLZDIMACQVHGV-UHFFFAOYSA-N
MW407.33 g/mol
LogP4.43
Rot. Bonds6

About N-[(3-bromophenyl)carbamothioyl]-4-(4-methylphenoxy)butanamide

N-[(3-bromophenyl)carbamothioyl]-4-(4-methylphenoxy)butanamide (PubChem CID 19188591) has the molecular formula C18H19BrN2O2S and a molecular weight of 407.33 g/mol. Its IUPAC name is N-[(3-bromophenyl)carbamothioyl]-4-(4-methylphenoxy)butanamide.

Molecular Properties

Compound NameN-[(3-bromophenyl)carbamothioyl]-4-(4-methylphenoxy)butanamide
PubChem CID19188591
Molecular FormulaC18H19BrN2O2S
Molecular Weight407.33 g/mol
Exact Mass406.04
IUPAC NameN-[(3-bromophenyl)carbamothioyl]-4-(4-methylphenoxy)butanamide
SMILESCc1ccc(OCCCC(=O)NC(=S)Nc2cccc(Br)c2)cc1
InChIInChI=1S/C18H19BrN2O2S/c1-13-7-9-16(10-8-13)23-11-3-6-17(22)21-18(24)20-15-5-2-4-14(19)12-15/h2,4-5,7-10,12H,3,6,11H2,1H3,(H2,20,21,22,24)
InChIKeyXGLZDIMACQVHGV-UHFFFAOYSA-N
XLogP4.43
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.33
LogP ≤ 54.43
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-[(3-bromophenyl)carbamothioyl]-4-phenoxybutanamide
CID 19188395
N-[(3,4-dimethylphenyl)carbamothioyl]-4-(4-methylphenoxy)butanamide
CID 19188536
N-[(2-bromo-4-methylphenyl)carbamothioyl]-4-(4-methylphenoxy)butanamide
CID 19188606
4-(4-chlorophenoxy)-N-[(3-methoxyphenyl)carbamothioyl]butanamide
CID 19188819
N-(3-bromophenyl)-4-(4-ethylphenoxy)butanamide
CID 19173838
methyl 2-[4-(4-methylphenoxy)butanoylcarbamothioylamino]benzoate
CID 19188564
N-[(3-butoxyphenyl)carbamothioyl]octanamide
CID 17095226
4-(4-tert-butylphenoxy)-N-[[3-(trifluoromethyl)phenyl]carbamothioyl]butanamide
CID 19188759
4-(4-methoxyphenoxy)-N-(3-methylphenyl)butanamide
CID 7732946
N-(3-chlorophenyl)-4-(4-methylphenoxy)butanamide
CID 2709974
N-[(3-bromophenyl)carbamothioyl]-4-(2-ethoxyethoxy)benzamide
CID 17252493
N-[(3-heptoxyphenyl)carbamothioyl]tetradecanamide
CID 54791342

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromophenyl)carbamothioyl]-4-(4-methylphenoxy)butanamide?
The IUPAC name of N-[(3-bromophenyl)carbamothioyl]-4-(4-methylphenoxy)butanamide (CID 19188591) is N-[(3-bromophenyl)carbamothioyl]-4-(4-methylphenoxy)butanamide.
What is the SMILES notation for N-[(3-bromophenyl)carbamothioyl]-4-(4-methylphenoxy)butanamide?
The canonical SMILES for N-[(3-bromophenyl)carbamothioyl]-4-(4-methylphenoxy)butanamide is Cc1ccc(OCCCC(=O)NC(=S)Nc2cccc(Br)c2)cc1.
What is the InChIKey of N-[(3-bromophenyl)carbamothioyl]-4-(4-methylphenoxy)butanamide?
The InChIKey is XGLZDIMACQVHGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrN2O2S/c1-13-7-9-16(10-8-13)23-11-3-6-17(22)21-18(24)20-15-5-2-4-14(19)12-15/h2,4-5,7-10,12H,3,6,11H2,1H3,(H2,20,21,22,24).
What are the key properties of N-[(3-bromophenyl)carbamothioyl]-4-(4-methylphenoxy)butanamide?
N-[(3-bromophenyl)carbamothioyl]-4-(4-methylphenoxy)butanamide has a molecular weight of 407.33 g/mol, XLogP of 4.43, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromophenyl)carbamothioyl]-4-(4-methylphenoxy)butanamide is sourced from PubChem (CID 19188591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).