2-bromo-N-[[4-[3-(dimethylamino)-3-oxopropyl]phenyl]carbamothioyl]benzamide

C19H20BrN3O2S — CID 46760702

IUPAC2-bromo-N-[[4-[3-(dimethylamino)-3-oxopropyl]phenyl]carbamothioyl]benzamide
SMILESCN(C)C(=O)CCc1ccc(NC(=S)NC(=O)c2ccccc2Br)cc1
InChIInChI=1S/C19H20BrN3O2S/c1-23(2)17(24)12-9-13-7-10-14(11-8-13)21-19(26)22-18(25)15-5-3-4-6-16(15)20/h3-8,10-11H,9,12H2,1-2H3,(H2,21,22,25,26)
InChIKeyLXBDRHLIISUJJH-UHFFFAOYSA-N
MW434.36 g/mol
LogP3.60
Rot. Bonds5

About 2-bromo-N-[[4-[3-(dimethylamino)-3-oxopropyl]phenyl]carbamothioyl]benzamide

2-bromo-N-[[4-[3-(dimethylamino)-3-oxopropyl]phenyl]carbamothioyl]benzamide (PubChem CID 46760702) has the molecular formula C19H20BrN3O2S and a molecular weight of 434.36 g/mol. Its IUPAC name is 2-bromo-N-[[4-[3-(dimethylamino)-3-oxopropyl]phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name2-bromo-N-[[4-[3-(dimethylamino)-3-oxopropyl]phenyl]carbamothioyl]benzamide
PubChem CID46760702
Molecular FormulaC19H20BrN3O2S
Molecular Weight434.36 g/mol
Exact Mass433.05
IUPAC Name2-bromo-N-[[4-[3-(dimethylamino)-3-oxopropyl]phenyl]carbamothioyl]benzamide
SMILESCN(C)C(=O)CCc1ccc(NC(=S)NC(=O)c2ccccc2Br)cc1
InChIInChI=1S/C19H20BrN3O2S/c1-23(2)17(24)12-9-13-7-10-14(11-8-13)21-19(26)22-18(25)15-5-3-4-6-16(15)20/h3-8,10-11H,9,12H2,1-2H3,(H2,21,22,25,26)
InChIKeyLXBDRHLIISUJJH-UHFFFAOYSA-N
XLogP3.60
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 ≤ 53.60
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-[[4-[3-(dimethylamino)-3-oxopropyl]phenyl]carbamothioyl]-2-methylbenzamide
CID 46760697
2-bromo-N-[[4-(dimethylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 17231502
2-bromo-N-[[4-(diethylaminomethyl)phenyl]carbamothioyl]benzamide
CID 22777335
3,5-dichloro-N-[[4-[3-(dimethylamino)-3-oxopropyl]phenyl]carbamothioyl]benzamide
CID 46760777
4-tert-butyl-N-[[4-[3-(dimethylamino)-3-oxopropyl]phenyl]carbamothioyl]benzamide
CID 46760696
N-[4-[3-(dimethylamino)-3-oxopropyl]phenyl]-2-methylbenzamide
CID 46760313
4-[(2-bromobenzoyl)carbamothioylamino]benzoic acid
CID 1328259
N-[(4-benzamidophenyl)carbamothioyl]-2-bromobenzamide
CID 978368
2-bromo-N-[[4-(3-methylbutanoylamino)phenyl]carbamothioyl]benzamide
CID 17194261
N-[[4-[3-(dimethylamino)-3-oxopropyl]phenyl]carbamothioyl]-3-methylbutanamide
CID 46760710
2-bromo-N-[(4-methylsulfonylphenyl)carbamothioyl]benzamide
CID 89089790
N-[[4-[3-(dimethylamino)-3-oxopropyl]phenyl]carbamothioyl]-3-(2-phenoxyethoxy)benzamide
CID 46760745

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[[4-[3-(dimethylamino)-3-oxopropyl]phenyl]carbamothioyl]benzamide?
The IUPAC name of 2-bromo-N-[[4-[3-(dimethylamino)-3-oxopropyl]phenyl]carbamothioyl]benzamide (CID 46760702) is 2-bromo-N-[[4-[3-(dimethylamino)-3-oxopropyl]phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 2-bromo-N-[[4-[3-(dimethylamino)-3-oxopropyl]phenyl]carbamothioyl]benzamide?
The canonical SMILES for 2-bromo-N-[[4-[3-(dimethylamino)-3-oxopropyl]phenyl]carbamothioyl]benzamide is CN(C)C(=O)CCc1ccc(NC(=S)NC(=O)c2ccccc2Br)cc1.
What is the InChIKey of 2-bromo-N-[[4-[3-(dimethylamino)-3-oxopropyl]phenyl]carbamothioyl]benzamide?
The InChIKey is LXBDRHLIISUJJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrN3O2S/c1-23(2)17(24)12-9-13-7-10-14(11-8-13)21-19(26)22-18(25)15-5-3-4-6-16(15)20/h3-8,10-11H,9,12H2,1-2H3,(H2,21,22,25,26).
What are the key properties of 2-bromo-N-[[4-[3-(dimethylamino)-3-oxopropyl]phenyl]carbamothioyl]benzamide?
2-bromo-N-[[4-[3-(dimethylamino)-3-oxopropyl]phenyl]carbamothioyl]benzamide has a molecular weight of 434.36 g/mol, XLogP of 3.60, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[[4-[3-(dimethylamino)-3-oxopropyl]phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 46760702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).