2-bromo-N-[[4-(diethylaminomethyl)phenyl]carbamothioyl]benzamide

C19H22BrN3OS — CID 22777335

IUPAC2-bromo-N-[[4-(diethylaminomethyl)phenyl]carbamothioyl]benzamide
SMILESCCN(CC)Cc1ccc(NC(=S)NC(=O)c2ccccc2Br)cc1
InChIInChI=1S/C19H22BrN3OS/c1-3-23(4-2)13-14-9-11-15(12-10-14)21-19(25)22-18(24)16-7-5-6-8-17(16)20/h5-12H,3-4,13H2,1-2H3,(H2,21,22,24,25)
InChIKeyBXLRKUJGXXDEER-UHFFFAOYSA-N
MW420.38 g/mol
LogP4.42
Rot. Bonds6

About 2-bromo-N-[[4-(diethylaminomethyl)phenyl]carbamothioyl]benzamide

2-bromo-N-[[4-(diethylaminomethyl)phenyl]carbamothioyl]benzamide (PubChem CID 22777335) has the molecular formula C19H22BrN3OS and a molecular weight of 420.38 g/mol. Its IUPAC name is 2-bromo-N-[[4-(diethylaminomethyl)phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name2-bromo-N-[[4-(diethylaminomethyl)phenyl]carbamothioyl]benzamide
PubChem CID22777335
Molecular FormulaC19H22BrN3OS
Molecular Weight420.38 g/mol
Exact Mass419.07
IUPAC Name2-bromo-N-[[4-(diethylaminomethyl)phenyl]carbamothioyl]benzamide
SMILESCCN(CC)Cc1ccc(NC(=S)NC(=O)c2ccccc2Br)cc1
InChIInChI=1S/C19H22BrN3OS/c1-3-23(4-2)13-14-9-11-15(12-10-14)21-19(25)22-18(24)16-7-5-6-8-17(16)20/h5-12H,3-4,13H2,1-2H3,(H2,21,22,24,25)
InChIKeyBXLRKUJGXXDEER-UHFFFAOYSA-N
XLogP4.42
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.38
LogP ≤ 54.42
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

2-bromo-N-[[4-[3-(dimethylamino)-3-oxopropyl]phenyl]carbamothioyl]benzamide
CID 46760702
N-[[4-(diethylaminomethyl)phenyl]carbamothioyl]-2,6-dimethoxybenzamide
CID 19631083
2-bromo-N-[[4-(dimethylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 17231502
N-[(4-benzamidophenyl)carbamothioyl]-2-bromobenzamide
CID 978368
4-[(2-bromobenzoyl)carbamothioylamino]benzoic acid
CID 1328259
2-bromo-N-[[4-(3-methylbutanoylamino)phenyl]carbamothioyl]benzamide
CID 17194261
2-bromo-N-[(4-methylsulfonylphenyl)carbamothioyl]benzamide
CID 89089790
4-[(2-bromobenzoyl)carbamothioylamino]benzoate
CID 7316279
5-chloro-N-[[4-(diethylaminomethyl)phenyl]carbamothioyl]-2-methoxybenzamide
CID 19631475
2-bromo-N-[(3,5-dimethylphenyl)carbamothioyl]benzamide
CID 1343938
2-bromo-N-[[4-(1-phenylethylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 43887932
2-bromo-N-[(3-hydroxyphenyl)carbamothioyl]benzamide
CID 4939197

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[[4-(diethylaminomethyl)phenyl]carbamothioyl]benzamide?
The IUPAC name of 2-bromo-N-[[4-(diethylaminomethyl)phenyl]carbamothioyl]benzamide (CID 22777335) is 2-bromo-N-[[4-(diethylaminomethyl)phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 2-bromo-N-[[4-(diethylaminomethyl)phenyl]carbamothioyl]benzamide?
The canonical SMILES for 2-bromo-N-[[4-(diethylaminomethyl)phenyl]carbamothioyl]benzamide is CCN(CC)Cc1ccc(NC(=S)NC(=O)c2ccccc2Br)cc1.
What is the InChIKey of 2-bromo-N-[[4-(diethylaminomethyl)phenyl]carbamothioyl]benzamide?
The InChIKey is BXLRKUJGXXDEER-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22BrN3OS/c1-3-23(4-2)13-14-9-11-15(12-10-14)21-19(25)22-18(24)16-7-5-6-8-17(16)20/h5-12H,3-4,13H2,1-2H3,(H2,21,22,24,25).
What are the key properties of 2-bromo-N-[[4-(diethylaminomethyl)phenyl]carbamothioyl]benzamide?
2-bromo-N-[[4-(diethylaminomethyl)phenyl]carbamothioyl]benzamide has a molecular weight of 420.38 g/mol, XLogP of 4.42, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[[4-(diethylaminomethyl)phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 22777335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).