3-bromo-N-[2-cyanoethyl(2-phenylethyl)carbamothioyl]-4-(2-methoxyethoxy)benzamide

C22H24BrN3O3S — CID 54790489

IUPAC3-bromo-N-[2-cyanoethyl(2-phenylethyl)carbamothioyl]-4-(2-methoxyethoxy)benzamide
SMILESCOCCOc1ccc(C(=O)NC(=S)N(CCC#N)CCc2ccccc2)cc1Br
InChIInChI=1S/C22H24BrN3O3S/c1-28-14-15-29-20-9-8-18(16-19(20)23)21(27)25-22(30)26(12-5-11-24)13-10-17-6-3-2-4-7-17/h2-4,6-9,16H,5,10,12-15H2,1H3,(H,25,27,30)
InChIKeyVPACOKUTTCNGCR-UHFFFAOYSA-N
MW490.42 g/mol
LogP3.95
Rot. Bonds10

About 3-bromo-N-[2-cyanoethyl(2-phenylethyl)carbamothioyl]-4-(2-methoxyethoxy)benzamide

3-bromo-N-[2-cyanoethyl(2-phenylethyl)carbamothioyl]-4-(2-methoxyethoxy)benzamide (PubChem CID 54790489) has the molecular formula C22H24BrN3O3S and a molecular weight of 490.42 g/mol. Its IUPAC name is 3-bromo-N-[2-cyanoethyl(2-phenylethyl)carbamothioyl]-4-(2-methoxyethoxy)benzamide.

Molecular Properties

Compound Name3-bromo-N-[2-cyanoethyl(2-phenylethyl)carbamothioyl]-4-(2-methoxyethoxy)benzamide
PubChem CID54790489
Molecular FormulaC22H24BrN3O3S
Molecular Weight490.42 g/mol
Exact Mass489.07
IUPAC Name3-bromo-N-[2-cyanoethyl(2-phenylethyl)carbamothioyl]-4-(2-methoxyethoxy)benzamide
SMILESCOCCOc1ccc(C(=O)NC(=S)N(CCC#N)CCc2ccccc2)cc1Br
InChIInChI=1S/C22H24BrN3O3S/c1-28-14-15-29-20-9-8-18(16-19(20)23)21(27)25-22(30)26(12-5-11-24)13-10-17-6-3-2-4-7-17/h2-4,6-9,16H,5,10,12-15H2,1H3,(H,25,27,30)
InChIKeyVPACOKUTTCNGCR-UHFFFAOYSA-N
XLogP3.95
TPSA74.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.42
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-amino-3-oxopropyl)-(2-phenylethyl)carbamothioyl]-3-bromo-4-(2-methoxyethoxy)benzamide
CID 54789741
N-[2-cyanoethyl(2-phenylethyl)carbamothioyl]-3-(2-phenylethoxy)benzamide
CID 54790667
N-[2-cyanoethyl(2-phenylethyl)carbamothioyl]-3-(2-ethoxyethoxy)benzamide
CID 54790668
ethyl 3-[benzyl-[[3-bromo-4-(2-methoxyethoxy)benzoyl]carbamothioyl]amino]propanoate
CID 43910869
N-[benzyl(methyl)carbamothioyl]-3-bromo-4-(2-phenylethoxy)benzamide
CID 17072930
N-[benzyl(2-cyanoethyl)carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 43912041
N-[bis(prop-2-enyl)carbamothioyl]-3-bromo-4-(2-methoxyethoxy)benzamide
CID 17356936
N-benzyl-3-bromo-N-(2-cyanoethyl)-4-ethoxybenzamide
CID 43911773
3-bromo-N-[cyclohexyl(methyl)carbamothioyl]-4-(2-phenylethoxy)benzamide
CID 17073042
2-(2-bromo-4-ethylphenoxy)-N-(2-cyanoethyl)-N-(2-phenylethyl)acetamide
CID 54790502
3-bromo-N-[4-(2-cyanoethyl)piperazine-1-carbothioyl]-4-(2-methoxyethoxy)benzamide
CID 54788266
3-bromo-4-(3-phenylpropoxy)benzohydrazide
CID 54793160

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[2-cyanoethyl(2-phenylethyl)carbamothioyl]-4-(2-methoxyethoxy)benzamide?
The IUPAC name of 3-bromo-N-[2-cyanoethyl(2-phenylethyl)carbamothioyl]-4-(2-methoxyethoxy)benzamide (CID 54790489) is 3-bromo-N-[2-cyanoethyl(2-phenylethyl)carbamothioyl]-4-(2-methoxyethoxy)benzamide.
What is the SMILES notation for 3-bromo-N-[2-cyanoethyl(2-phenylethyl)carbamothioyl]-4-(2-methoxyethoxy)benzamide?
The canonical SMILES for 3-bromo-N-[2-cyanoethyl(2-phenylethyl)carbamothioyl]-4-(2-methoxyethoxy)benzamide is COCCOc1ccc(C(=O)NC(=S)N(CCC#N)CCc2ccccc2)cc1Br.
What is the InChIKey of 3-bromo-N-[2-cyanoethyl(2-phenylethyl)carbamothioyl]-4-(2-methoxyethoxy)benzamide?
The InChIKey is VPACOKUTTCNGCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24BrN3O3S/c1-28-14-15-29-20-9-8-18(16-19(20)23)21(27)25-22(30)26(12-5-11-24)13-10-17-6-3-2-4-7-17/h2-4,6-9,16H,5,10,12-15H2,1H3,(H,25,27,30).
What are the key properties of 3-bromo-N-[2-cyanoethyl(2-phenylethyl)carbamothioyl]-4-(2-methoxyethoxy)benzamide?
3-bromo-N-[2-cyanoethyl(2-phenylethyl)carbamothioyl]-4-(2-methoxyethoxy)benzamide has a molecular weight of 490.42 g/mol, XLogP of 3.95, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[2-cyanoethyl(2-phenylethyl)carbamothioyl]-4-(2-methoxyethoxy)benzamide is sourced from PubChem (CID 54790489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).