2-(4-bromophenoxy)-N-[(3-cyanophenyl)carbamothioyl]acetamide

C16H12BrN3O2S — CID 3342561

IUPAC2-(4-bromophenoxy)-N-[(3-cyanophenyl)carbamothioyl]acetamide
SMILESN#Cc1cccc(NC(=S)NC(=O)COc2ccc(Br)cc2)c1
InChIInChI=1S/C16H12BrN3O2S/c17-12-4-6-14(7-5-12)22-10-15(21)20-16(23)19-13-3-1-2-11(8-13)9-18/h1-8H,10H2,(H2,19,20,21,23)
InChIKeyFTSNGXZXAFLNIS-UHFFFAOYSA-N
MW390.26 g/mol
LogP3.21
Rot. Bonds4

About 2-(4-bromophenoxy)-N-[(3-cyanophenyl)carbamothioyl]acetamide

2-(4-bromophenoxy)-N-[(3-cyanophenyl)carbamothioyl]acetamide (PubChem CID 3342561) has the molecular formula C16H12BrN3O2S and a molecular weight of 390.26 g/mol. Its IUPAC name is 2-(4-bromophenoxy)-N-[(3-cyanophenyl)carbamothioyl]acetamide.

Molecular Properties

Compound Name2-(4-bromophenoxy)-N-[(3-cyanophenyl)carbamothioyl]acetamide
PubChem CID3342561
Molecular FormulaC16H12BrN3O2S
Molecular Weight390.26 g/mol
Exact Mass388.98
IUPAC Name2-(4-bromophenoxy)-N-[(3-cyanophenyl)carbamothioyl]acetamide
SMILESN#Cc1cccc(NC(=S)NC(=O)COc2ccc(Br)cc2)c1
InChIInChI=1S/C16H12BrN3O2S/c17-12-4-6-14(7-5-12)22-10-15(21)20-16(23)19-13-3-1-2-11(8-13)9-18/h1-8H,10H2,(H2,19,20,21,23)
InChIKeyFTSNGXZXAFLNIS-UHFFFAOYSA-N
XLogP3.21
TPSA74.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.26
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-(4-tert-butylphenoxy)-N-[(3-cyanophenyl)carbamothioyl]acetamide
CID 5118089
2-(4-bromophenoxy)-N-[(4-cyanophenyl)carbamothioyl]acetamide
CID 3340919
2-(2-bromo-4-methylphenoxy)-N-[(3-cyanophenyl)carbamothioyl]acetamide
CID 3291333
2-(4-bromophenoxy)-N-[(3,4-dichlorophenyl)carbamothioyl]acetamide
CID 3342562
2-(4-bromophenoxy)-N-[3-[(3-cyanophenyl)methoxy]phenyl]acetamide
CID 39501061
N-[(4-acetamidophenyl)carbamothioyl]-2-(4-bromophenoxy)acetamide
CID 1016462
N-(3-cyanophenyl)-2-(3,5-dimethoxyphenoxy)acetamide
CID 7713816
N-[(3-methylphenyl)carbamothioyl]-2-phenoxyacetamide
CID 769592
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(4-bromophenoxy)acetate
CID 7842544
2-(4-bromophenoxy)ethyl-[2-(3-cyanoanilino)-2-oxoethyl]-methylazanium
CID 9288825
N-[(3-cyanophenyl)carbamothioyl]-4-(2-phenoxyethoxy)benzamide
CID 4952979
2-(4-bromophenyl)-N-(3-cyanophenyl)acetamide
CID 2124999

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenoxy)-N-[(3-cyanophenyl)carbamothioyl]acetamide?
The IUPAC name of 2-(4-bromophenoxy)-N-[(3-cyanophenyl)carbamothioyl]acetamide (CID 3342561) is 2-(4-bromophenoxy)-N-[(3-cyanophenyl)carbamothioyl]acetamide.
What is the SMILES notation for 2-(4-bromophenoxy)-N-[(3-cyanophenyl)carbamothioyl]acetamide?
The canonical SMILES for 2-(4-bromophenoxy)-N-[(3-cyanophenyl)carbamothioyl]acetamide is N#Cc1cccc(NC(=S)NC(=O)COc2ccc(Br)cc2)c1.
What is the InChIKey of 2-(4-bromophenoxy)-N-[(3-cyanophenyl)carbamothioyl]acetamide?
The InChIKey is FTSNGXZXAFLNIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrN3O2S/c17-12-4-6-14(7-5-12)22-10-15(21)20-16(23)19-13-3-1-2-11(8-13)9-18/h1-8H,10H2,(H2,19,20,21,23).
What are the key properties of 2-(4-bromophenoxy)-N-[(3-cyanophenyl)carbamothioyl]acetamide?
2-(4-bromophenoxy)-N-[(3-cyanophenyl)carbamothioyl]acetamide has a molecular weight of 390.26 g/mol, XLogP of 3.21, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenoxy)-N-[(3-cyanophenyl)carbamothioyl]acetamide is sourced from PubChem (CID 3342561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).