N-[(3-bromophenyl)carbamothioyl]-4-phenoxybutanamide

C17H17BrN2O2S — CID 19188395

IUPACN-[(3-bromophenyl)carbamothioyl]-4-phenoxybutanamide
SMILESO=C(CCCOc1ccccc1)NC(=S)Nc1cccc(Br)c1
InChIInChI=1S/C17H17BrN2O2S/c18-13-6-4-7-14(12-13)19-17(23)20-16(21)10-5-11-22-15-8-2-1-3-9-15/h1-4,6-9,12H,5,10-11H2,(H2,19,20,21,23)
InChIKeyCBKLIEBSFLXBHK-UHFFFAOYSA-N
MW393.31 g/mol
LogP4.12
Rot. Bonds6

About N-[(3-bromophenyl)carbamothioyl]-4-phenoxybutanamide

N-[(3-bromophenyl)carbamothioyl]-4-phenoxybutanamide (PubChem CID 19188395) has the molecular formula C17H17BrN2O2S and a molecular weight of 393.31 g/mol. Its IUPAC name is N-[(3-bromophenyl)carbamothioyl]-4-phenoxybutanamide.

Molecular Properties

Compound NameN-[(3-bromophenyl)carbamothioyl]-4-phenoxybutanamide
PubChem CID19188395
Molecular FormulaC17H17BrN2O2S
Molecular Weight393.31 g/mol
Exact Mass392.02
IUPAC NameN-[(3-bromophenyl)carbamothioyl]-4-phenoxybutanamide
SMILESO=C(CCCOc1ccccc1)NC(=S)Nc1cccc(Br)c1
InChIInChI=1S/C17H17BrN2O2S/c18-13-6-4-7-14(12-13)19-17(23)20-16(21)10-5-11-22-15-8-2-1-3-9-15/h1-4,6-9,12H,5,10-11H2,(H2,19,20,21,23)
InChIKeyCBKLIEBSFLXBHK-UHFFFAOYSA-N
XLogP4.12
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.31
LogP ≤ 54.12
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-(4-methylphenoxy)butanamide
CID 19188591
N-[(3,4-dichlorophenyl)carbamothioyl]-4-phenoxybutanamide
CID 19188389
N-[(3,5-dichlorophenyl)carbamothioyl]-4-phenoxybutanamide
CID 19188390
N-[(3-bromophenyl)carbamothioyl]-3-phenylpropanamide
CID 2226419
4-(4-chlorophenoxy)-N-[(3-methoxyphenyl)carbamothioyl]butanamide
CID 19188819
N-[(3-butoxyphenyl)carbamothioyl]octanamide
CID 17095226
N-[(3-heptoxyphenyl)carbamothioyl]tetradecanamide
CID 54791342
N-[[4-(dimethylamino)phenyl]carbamothioyl]-4-phenoxybutanamide
CID 19188429
N-(3-bromophenyl)-4-(4-ethylphenoxy)butanamide
CID 19173838
N-[(3-methylphenyl)carbamothioyl]-2-phenoxyacetamide
CID 769592
3-cyclohexyl-N-[[3-(2-phenoxyethoxy)phenyl]carbamothioyl]propanamide
CID 17123697
4-(4-tert-butylphenoxy)-N-[[3-(trifluoromethyl)phenyl]carbamothioyl]butanamide
CID 19188759

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromophenyl)carbamothioyl]-4-phenoxybutanamide?
The IUPAC name of N-[(3-bromophenyl)carbamothioyl]-4-phenoxybutanamide (CID 19188395) is N-[(3-bromophenyl)carbamothioyl]-4-phenoxybutanamide.
What is the SMILES notation for N-[(3-bromophenyl)carbamothioyl]-4-phenoxybutanamide?
The canonical SMILES for N-[(3-bromophenyl)carbamothioyl]-4-phenoxybutanamide is O=C(CCCOc1ccccc1)NC(=S)Nc1cccc(Br)c1.
What is the InChIKey of N-[(3-bromophenyl)carbamothioyl]-4-phenoxybutanamide?
The InChIKey is CBKLIEBSFLXBHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrN2O2S/c18-13-6-4-7-14(12-13)19-17(23)20-16(21)10-5-11-22-15-8-2-1-3-9-15/h1-4,6-9,12H,5,10-11H2,(H2,19,20,21,23).
What are the key properties of N-[(3-bromophenyl)carbamothioyl]-4-phenoxybutanamide?
N-[(3-bromophenyl)carbamothioyl]-4-phenoxybutanamide has a molecular weight of 393.31 g/mol, XLogP of 4.12, 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-phenoxybutanamide is sourced from PubChem (CID 19188395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).