4-[(4-bromobenzoyl)carbamothioylamino]-N-ethyl-N-phenylbenzamide

C23H20BrN3O2S — CID 54791552

IUPAC4-[(4-bromobenzoyl)carbamothioylamino]-N-ethyl-N-phenylbenzamide
SMILESCCN(C(=O)c1ccc(NC(=S)NC(=O)c2ccc(Br)cc2)cc1)c1ccccc1
InChIInChI=1S/C23H20BrN3O2S/c1-2-27(20-6-4-3-5-7-20)22(29)17-10-14-19(15-11-17)25-23(30)26-21(28)16-8-12-18(24)13-9-16/h3-15H,2H2,1H3,(H2,25,26,28,30)
InChIKeyUDEWWFDLBIQHED-UHFFFAOYSA-N
MW482.40 g/mol
LogP5.24
Rot. Bonds5

About 4-[(4-bromobenzoyl)carbamothioylamino]-N-ethyl-N-phenylbenzamide

4-[(4-bromobenzoyl)carbamothioylamino]-N-ethyl-N-phenylbenzamide (PubChem CID 54791552) has the molecular formula C23H20BrN3O2S and a molecular weight of 482.40 g/mol. Its IUPAC name is 4-[(4-bromobenzoyl)carbamothioylamino]-N-ethyl-N-phenylbenzamide.

Molecular Properties

Compound Name4-[(4-bromobenzoyl)carbamothioylamino]-N-ethyl-N-phenylbenzamide
PubChem CID54791552
Molecular FormulaC23H20BrN3O2S
Molecular Weight482.40 g/mol
Exact Mass481.05
IUPAC Name4-[(4-bromobenzoyl)carbamothioylamino]-N-ethyl-N-phenylbenzamide
SMILESCCN(C(=O)c1ccc(NC(=S)NC(=O)c2ccc(Br)cc2)cc1)c1ccccc1
InChIInChI=1S/C23H20BrN3O2S/c1-2-27(20-6-4-3-5-7-20)22(29)17-10-14-19(15-11-17)25-23(30)26-21(28)16-8-12-18(24)13-9-16/h3-15H,2H2,1H3,(H2,25,26,28,30)
InChIKeyUDEWWFDLBIQHED-UHFFFAOYSA-N
XLogP5.24
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.40
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(4-butan-2-yloxybenzoyl)carbamothioylamino]-N-ethyl-N-phenylbenzamide
CID 17229977
N-[[4-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]-3-iodo-4-methylbenzamide
CID 17229895
5-bromo-N-[[4-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]-2-hexoxybenzamide
CID 17229952
3-ethoxy-N-[[4-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]benzamide
CID 17229944
3-bromo-N-[[4-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]-4-(2-phenylethoxy)benzamide
CID 17229967
4-N-ethyl-1-N,4-N-diphenylbenzene-1,4-dicarboxamide
CID 109049216
methyl 4-[[4-[ethyl(phenyl)carbamoyl]phenyl]carbamothioylamino]-4-oxobutanoate
CID 17229908
N-ethyl-N-phenyl-4-[[(E)-3-phenylprop-2-enoyl]carbamothioylamino]benzamide
CID 17229872
N-[[4-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]-2-pentoxybenzamide
CID 17229931
5-bromo-N-[4-[ethyl(phenyl)carbamoyl]phenyl]-2-methoxybenzamide
CID 17229681
N-[(4-acetamidophenyl)carbamothioyl]-4-bromobenzamide
CID 3477981
3-bromo-4-ethoxy-N-[[3-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]benzamide
CID 17222187

Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromobenzoyl)carbamothioylamino]-N-ethyl-N-phenylbenzamide?
The IUPAC name of 4-[(4-bromobenzoyl)carbamothioylamino]-N-ethyl-N-phenylbenzamide (CID 54791552) is 4-[(4-bromobenzoyl)carbamothioylamino]-N-ethyl-N-phenylbenzamide.
What is the SMILES notation for 4-[(4-bromobenzoyl)carbamothioylamino]-N-ethyl-N-phenylbenzamide?
The canonical SMILES for 4-[(4-bromobenzoyl)carbamothioylamino]-N-ethyl-N-phenylbenzamide is CCN(C(=O)c1ccc(NC(=S)NC(=O)c2ccc(Br)cc2)cc1)c1ccccc1.
What is the InChIKey of 4-[(4-bromobenzoyl)carbamothioylamino]-N-ethyl-N-phenylbenzamide?
The InChIKey is UDEWWFDLBIQHED-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20BrN3O2S/c1-2-27(20-6-4-3-5-7-20)22(29)17-10-14-19(15-11-17)25-23(30)26-21(28)16-8-12-18(24)13-9-16/h3-15H,2H2,1H3,(H2,25,26,28,30).
What are the key properties of 4-[(4-bromobenzoyl)carbamothioylamino]-N-ethyl-N-phenylbenzamide?
4-[(4-bromobenzoyl)carbamothioylamino]-N-ethyl-N-phenylbenzamide has a molecular weight of 482.40 g/mol, XLogP of 5.24, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromobenzoyl)carbamothioylamino]-N-ethyl-N-phenylbenzamide is sourced from PubChem (CID 54791552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).