3-[(4-bromobenzoyl)carbamothioylamino]-N,N-diethylbenzamide

C19H20BrN3O2S — CID 54791581

IUPAC3-[(4-bromobenzoyl)carbamothioylamino]-N,N-diethylbenzamide
SMILESCCN(CC)C(=O)c1cccc(NC(=S)NC(=O)c2ccc(Br)cc2)c1
InChIInChI=1S/C19H20BrN3O2S/c1-3-23(4-2)18(25)14-6-5-7-16(12-14)21-19(26)22-17(24)13-8-10-15(20)11-9-13/h5-12H,3-4H2,1-2H3,(H2,21,22,24,26)
InChIKeyJZOQUIDQXICRIT-UHFFFAOYSA-N
MW434.36 g/mol
LogP4.06
Rot. Bonds5

About 3-[(4-bromobenzoyl)carbamothioylamino]-N,N-diethylbenzamide

3-[(4-bromobenzoyl)carbamothioylamino]-N,N-diethylbenzamide (PubChem CID 54791581) has the molecular formula C19H20BrN3O2S and a molecular weight of 434.36 g/mol. Its IUPAC name is 3-[(4-bromobenzoyl)carbamothioylamino]-N,N-diethylbenzamide.

Molecular Properties

Compound Name3-[(4-bromobenzoyl)carbamothioylamino]-N,N-diethylbenzamide
PubChem CID54791581
Molecular FormulaC19H20BrN3O2S
Molecular Weight434.36 g/mol
Exact Mass433.05
IUPAC Name3-[(4-bromobenzoyl)carbamothioylamino]-N,N-diethylbenzamide
SMILESCCN(CC)C(=O)c1cccc(NC(=S)NC(=O)c2ccc(Br)cc2)c1
InChIInChI=1S/C19H20BrN3O2S/c1-3-23(4-2)18(25)14-6-5-7-16(12-14)21-19(26)22-17(24)13-8-10-15(20)11-9-13/h5-12H,3-4H2,1-2H3,(H2,21,22,24,26)
InChIKeyJZOQUIDQXICRIT-UHFFFAOYSA-N
XLogP4.06
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.36
LogP ≤ 54.06
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

N,N-diethyl-3-[[4-(2-methoxyethoxy)benzoyl]carbamothioylamino]benzamide
CID 17194936
3-[(4-bromobenzoyl)carbamothioylamino]-N-butylbenzamide
CID 54791672
5-bromo-N-[[3-(diethylcarbamoyl)phenyl]carbamothioyl]-2-hexoxybenzamide
CID 17194930
3-[(4-bromobenzoyl)carbamothioylamino]-N-(3-methoxypropyl)benzamide
CID 54791466
N,N-diethyl-3-[[2-(2-methylphenyl)acetyl]carbamothioylamino]benzamide
CID 26164133
N-[3-[(4-bromobenzoyl)carbamothioylamino]phenyl]-4-tert-butylbenzamide
CID 23101013
3-bromo-N-[[4-(propylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 54791512
3-(cyclopropylcarbamothioylamino)-N,N-diethylbenzamide
CID 8629357
3-[(4-chlorobenzoyl)carbamothioylamino]-N,N-dimethylbenzamide
CID 17232054
3-bromo-N-[[4-(diethylcarbamoyl)phenyl]carbamothioyl]-4-methylbenzamide
CID 17197099
3-bromo-N-[[4-(2-methoxyethylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 54791485
4-[(4-chlorobenzoyl)carbamothioylamino]-N,N-diethylbenzamide
CID 17197077

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromobenzoyl)carbamothioylamino]-N,N-diethylbenzamide?
The IUPAC name of 3-[(4-bromobenzoyl)carbamothioylamino]-N,N-diethylbenzamide (CID 54791581) is 3-[(4-bromobenzoyl)carbamothioylamino]-N,N-diethylbenzamide.
What is the SMILES notation for 3-[(4-bromobenzoyl)carbamothioylamino]-N,N-diethylbenzamide?
The canonical SMILES for 3-[(4-bromobenzoyl)carbamothioylamino]-N,N-diethylbenzamide is CCN(CC)C(=O)c1cccc(NC(=S)NC(=O)c2ccc(Br)cc2)c1.
What is the InChIKey of 3-[(4-bromobenzoyl)carbamothioylamino]-N,N-diethylbenzamide?
The InChIKey is JZOQUIDQXICRIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrN3O2S/c1-3-23(4-2)18(25)14-6-5-7-16(12-14)21-19(26)22-17(24)13-8-10-15(20)11-9-13/h5-12H,3-4H2,1-2H3,(H2,21,22,24,26).
What are the key properties of 3-[(4-bromobenzoyl)carbamothioylamino]-N,N-diethylbenzamide?
3-[(4-bromobenzoyl)carbamothioylamino]-N,N-diethylbenzamide has a molecular weight of 434.36 g/mol, XLogP of 4.06, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromobenzoyl)carbamothioylamino]-N,N-diethylbenzamide is sourced from PubChem (CID 54791581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).