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

C19H20BrN3O2S — CID 54791440

IUPAC4-bromo-N-[[3-[3-(dimethylamino)-3-oxopropyl]phenyl]carbamothioyl]benzamide
SMILESCN(C)C(=O)CCc1cccc(NC(=S)NC(=O)c2ccc(Br)cc2)c1
InChIInChI=1S/C19H20BrN3O2S/c1-23(2)17(24)11-6-13-4-3-5-16(12-13)21-19(26)22-18(25)14-7-9-15(20)10-8-14/h3-5,7-10,12H,6,11H2,1-2H3,(H2,21,22,25,26)
InChIKeyINKRTYLXXDLWRY-UHFFFAOYSA-N
MW434.36 g/mol
LogP3.60
Rot. Bonds5

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

4-bromo-N-[[3-[3-(dimethylamino)-3-oxopropyl]phenyl]carbamothioyl]benzamide (PubChem CID 54791440) has the molecular formula C19H20BrN3O2S and a molecular weight of 434.36 g/mol. Its IUPAC name is 4-bromo-N-[[3-[3-(dimethylamino)-3-oxopropyl]phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name4-bromo-N-[[3-[3-(dimethylamino)-3-oxopropyl]phenyl]carbamothioyl]benzamide
PubChem CID54791440
Molecular FormulaC19H20BrN3O2S
Molecular Weight434.36 g/mol
Exact Mass433.05
IUPAC Name4-bromo-N-[[3-[3-(dimethylamino)-3-oxopropyl]phenyl]carbamothioyl]benzamide
SMILESCN(C)C(=O)CCc1cccc(NC(=S)NC(=O)c2ccc(Br)cc2)c1
InChIInChI=1S/C19H20BrN3O2S/c1-23(2)17(24)11-6-13-4-3-5-16(12-13)21-19(26)22-18(25)14-7-9-15(20)10-8-14/h3-5,7-10,12H,6,11H2,1-2H3,(H2,21,22,25,26)
InChIKeyINKRTYLXXDLWRY-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

3-bromo-N-[[3-[3-(dimethylamino)-3-oxopropyl]phenyl]carbamothioyl]benzamide
CID 54792322
3-butan-2-yloxy-N-[[3-[3-(dimethylamino)-3-oxopropyl]phenyl]carbamothioyl]benzamide
CID 43912172
4-tert-butyl-N-[[4-[3-(dimethylamino)-3-oxopropyl]phenyl]carbamothioyl]benzamide
CID 46760696
3-[(4-bromobenzoyl)carbamothioylamino]-N,N-diethylbenzamide
CID 54791581
N-[3-[(4-bromobenzoyl)carbamothioylamino]phenyl]-4-tert-butylbenzamide
CID 23101013
N-[3-[(4-bromobenzoyl)carbamothioylamino]phenyl]furan-2-carboxamide
CID 1341400
3,5-dichloro-N-[[4-[3-(dimethylamino)-3-oxopropyl]phenyl]carbamothioyl]benzamide
CID 46760777
2-bromo-N-[[4-[3-(dimethylamino)-3-oxopropyl]phenyl]carbamothioyl]benzamide
CID 46760702
N-[[4-[3-(dimethylamino)-3-oxopropyl]phenyl]carbamothioyl]-3-nitrobenzamide
CID 46760674
N-[[4-[3-(dimethylamino)-3-oxopropyl]phenyl]carbamothioyl]-3-propan-2-yloxybenzamide
CID 46760783
3-[(4-bromobenzoyl)carbamothioylamino]-N-butylbenzamide
CID 54791672
N-[[3-(aminomethyl)phenyl]carbamothioyl]-4-tert-butylbenzamide
CID 70694456

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[[3-[3-(dimethylamino)-3-oxopropyl]phenyl]carbamothioyl]benzamide?
The IUPAC name of 4-bromo-N-[[3-[3-(dimethylamino)-3-oxopropyl]phenyl]carbamothioyl]benzamide (CID 54791440) is 4-bromo-N-[[3-[3-(dimethylamino)-3-oxopropyl]phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 4-bromo-N-[[3-[3-(dimethylamino)-3-oxopropyl]phenyl]carbamothioyl]benzamide?
The canonical SMILES for 4-bromo-N-[[3-[3-(dimethylamino)-3-oxopropyl]phenyl]carbamothioyl]benzamide is CN(C)C(=O)CCc1cccc(NC(=S)NC(=O)c2ccc(Br)cc2)c1.
What is the InChIKey of 4-bromo-N-[[3-[3-(dimethylamino)-3-oxopropyl]phenyl]carbamothioyl]benzamide?
The InChIKey is INKRTYLXXDLWRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrN3O2S/c1-23(2)17(24)11-6-13-4-3-5-16(12-13)21-19(26)22-18(25)14-7-9-15(20)10-8-14/h3-5,7-10,12H,6,11H2,1-2H3,(H2,21,22,25,26).
What are the key properties of 4-bromo-N-[[3-[3-(dimethylamino)-3-oxopropyl]phenyl]carbamothioyl]benzamide?
4-bromo-N-[[3-[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 4-bromo-N-[[3-[3-(dimethylamino)-3-oxopropyl]phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 54791440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).