N-[[5-(4-bromophenyl)furan-2-yl]methylcarbamothioyl]-2-(4-tert-butylphenoxy)acetamide

C24H25BrN2O3S — CID 54860237

IUPACN-[[5-(4-bromophenyl)furan-2-yl]methylcarbamothioyl]-2-(4-tert-butylphenoxy)acetamide
SMILESCC(C)(C)c1ccc(OCC(=O)NC(=S)NCc2ccc(-c3ccc(Br)cc3)o2)cc1
InChIInChI=1S/C24H25BrN2O3S/c1-24(2,3)17-6-10-19(11-7-17)29-15-22(28)27-23(31)26-14-20-12-13-21(30-20)16-4-8-18(25)9-5-16/h4-13H,14-15H2,1-3H3,(H2,26,27,28,31)
InChIKeyWWNSNRBZEOBOLG-UHFFFAOYSA-N
MW501.45 g/mol
LogP5.58
Rot. Bonds6

About N-[[5-(4-bromophenyl)furan-2-yl]methylcarbamothioyl]-2-(4-tert-butylphenoxy)acetamide

N-[[5-(4-bromophenyl)furan-2-yl]methylcarbamothioyl]-2-(4-tert-butylphenoxy)acetamide (PubChem CID 54860237) has the molecular formula C24H25BrN2O3S and a molecular weight of 501.45 g/mol. Its IUPAC name is N-[[5-(4-bromophenyl)furan-2-yl]methylcarbamothioyl]-2-(4-tert-butylphenoxy)acetamide.

Molecular Properties

Compound NameN-[[5-(4-bromophenyl)furan-2-yl]methylcarbamothioyl]-2-(4-tert-butylphenoxy)acetamide
PubChem CID54860237
Molecular FormulaC24H25BrN2O3S
Molecular Weight501.45 g/mol
Exact Mass500.08
IUPAC NameN-[[5-(4-bromophenyl)furan-2-yl]methylcarbamothioyl]-2-(4-tert-butylphenoxy)acetamide
SMILESCC(C)(C)c1ccc(OCC(=O)NC(=S)NCc2ccc(-c3ccc(Br)cc3)o2)cc1
InChIInChI=1S/C24H25BrN2O3S/c1-24(2,3)17-6-10-19(11-7-17)29-15-22(28)27-23(31)26-14-20-12-13-21(30-20)16-4-8-18(25)9-5-16/h4-13H,14-15H2,1-3H3,(H2,26,27,28,31)
InChIKeyWWNSNRBZEOBOLG-UHFFFAOYSA-N
XLogP5.58
TPSA63.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.45
LogP ≤ 55.58
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-bromophenoxy)-N-[[5-(4-bromophenyl)furan-2-yl]methylcarbamothioyl]acetamide
CID 54860262
N-[[5-(4-chlorophenyl)furan-2-yl]methylcarbamothioyl]-2-(4-ethylphenoxy)acetamide
CID 54860378
N-[[5-(4-bromophenyl)furan-2-yl]methylcarbamothioyl]-3,4,5-triethoxybenzamide
CID 17334219
N-[(Z)-[5-(4-bromophenyl)furan-2-yl]methylideneamino]-2-(4-tert-butylphenoxy)acetamide
CID 25251554
N-[[5-(4-bromophenyl)furan-2-yl]methylcarbamothioyl]-3-ethoxybenzamide
CID 17334224
N-[[5-(4-bromophenyl)furan-2-yl]methylcarbamothioyl]-3-butoxybenzamide
CID 17334275
2-(4-chloro-2-methylphenoxy)-N-[[5-(4-chlorophenyl)furan-2-yl]methylcarbamothioyl]acetamide
CID 54860411
N-[[5-(4-bromophenyl)furan-2-yl]methyl]-2-(4-methoxyphenyl)acetamide
CID 24588403
N-[[5-(4-bromophenyl)furan-2-yl]methylcarbamothioyl]furan-2-carboxamide
CID 9184943
N-[[5-(4-bromophenyl)furan-2-yl]methylcarbamothioyl]-5-chloro-2-methoxybenzamide
CID 17334292
N-[[5-(4-bromophenyl)furan-2-yl]methyl]-2-(2,4-dimethylphenoxy)acetamide
CID 9204148
5-bromo-N-[[5-(4-bromophenyl)furan-2-yl]methylcarbamothioyl]pyridine-3-carboxamide
CID 54860224

Frequently Asked Questions

What is the IUPAC name of N-[[5-(4-bromophenyl)furan-2-yl]methylcarbamothioyl]-2-(4-tert-butylphenoxy)acetamide?
The IUPAC name of N-[[5-(4-bromophenyl)furan-2-yl]methylcarbamothioyl]-2-(4-tert-butylphenoxy)acetamide (CID 54860237) is N-[[5-(4-bromophenyl)furan-2-yl]methylcarbamothioyl]-2-(4-tert-butylphenoxy)acetamide.
What is the SMILES notation for N-[[5-(4-bromophenyl)furan-2-yl]methylcarbamothioyl]-2-(4-tert-butylphenoxy)acetamide?
The canonical SMILES for N-[[5-(4-bromophenyl)furan-2-yl]methylcarbamothioyl]-2-(4-tert-butylphenoxy)acetamide is CC(C)(C)c1ccc(OCC(=O)NC(=S)NCc2ccc(-c3ccc(Br)cc3)o2)cc1.
What is the InChIKey of N-[[5-(4-bromophenyl)furan-2-yl]methylcarbamothioyl]-2-(4-tert-butylphenoxy)acetamide?
The InChIKey is WWNSNRBZEOBOLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25BrN2O3S/c1-24(2,3)17-6-10-19(11-7-17)29-15-22(28)27-23(31)26-14-20-12-13-21(30-20)16-4-8-18(25)9-5-16/h4-13H,14-15H2,1-3H3,(H2,26,27,28,31).
What are the key properties of N-[[5-(4-bromophenyl)furan-2-yl]methylcarbamothioyl]-2-(4-tert-butylphenoxy)acetamide?
N-[[5-(4-bromophenyl)furan-2-yl]methylcarbamothioyl]-2-(4-tert-butylphenoxy)acetamide has a molecular weight of 501.45 g/mol, XLogP of 5.58, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(4-bromophenyl)furan-2-yl]methylcarbamothioyl]-2-(4-tert-butylphenoxy)acetamide is sourced from PubChem (CID 54860237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).