N-[(3-amino-3-oxopropyl)-benzylcarbamothioyl]-4-bromobenzamide

C18H18BrN3O2S — CID 54791812

IUPACN-[(3-amino-3-oxopropyl)-benzylcarbamothioyl]-4-bromobenzamide
SMILESNC(=O)CCN(Cc1ccccc1)C(=S)NC(=O)c1ccc(Br)cc1
InChIInChI=1S/C18H18BrN3O2S/c19-15-8-6-14(7-9-15)17(24)21-18(25)22(11-10-16(20)23)12-13-4-2-1-3-5-13/h1-9H,10-12H2,(H2,20,23)(H,21,24,25)
InChIKeyXJLULWRDVWBQMP-UHFFFAOYSA-N
MW420.33 g/mol
LogP2.84
Rot. Bonds6

About N-[(3-amino-3-oxopropyl)-benzylcarbamothioyl]-4-bromobenzamide

N-[(3-amino-3-oxopropyl)-benzylcarbamothioyl]-4-bromobenzamide (PubChem CID 54791812) has the molecular formula C18H18BrN3O2S and a molecular weight of 420.33 g/mol. Its IUPAC name is N-[(3-amino-3-oxopropyl)-benzylcarbamothioyl]-4-bromobenzamide.

Molecular Properties

Compound NameN-[(3-amino-3-oxopropyl)-benzylcarbamothioyl]-4-bromobenzamide
PubChem CID54791812
Molecular FormulaC18H18BrN3O2S
Molecular Weight420.33 g/mol
Exact Mass419.03
IUPAC NameN-[(3-amino-3-oxopropyl)-benzylcarbamothioyl]-4-bromobenzamide
SMILESNC(=O)CCN(Cc1ccccc1)C(=S)NC(=O)c1ccc(Br)cc1
InChIInChI=1S/C18H18BrN3O2S/c19-15-8-6-14(7-9-15)17(24)21-18(25)22(11-10-16(20)23)12-13-4-2-1-3-5-13/h1-9H,10-12H2,(H2,20,23)(H,21,24,25)
InChIKeyXJLULWRDVWBQMP-UHFFFAOYSA-N
XLogP2.84
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.33
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[(3-amino-3-oxopropyl)-benzylcarbamothioyl]-4-bromobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(3-amino-3-oxopropyl)-(2-phenylethyl)carbamothioyl]-4-bromobenzamide
CID 54791471
N-[(3-amino-3-oxopropyl)-benzylcarbamothioyl]-3,5-dichlorobenzamide
CID 28642848
N-[(3-amino-3-oxopropyl)-(2-phenylethyl)carbamothioyl]-4-phenylbenzamide
CID 54789765
3-[benzyl(methylcarbamothioyl)amino]propanamide
CID 24540897
3-[benzyl(ethylcarbamothioyl)amino]propanamide
CID 24540900
1-N,4-N-bis(3-amino-3-oxopropyl)-1-N,4-N-dibenzylbenzene-1,4-dicarboxamide
CID 28642997
N-[(3-amino-3-oxopropyl)-benzylcarbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 28642838
N-(dibenzylcarbamothioyl)-4-(dihydroxyamino)benzamide
CID 88968404
N-[(3-amino-3-oxopropyl)-(2-phenylethyl)carbamothioyl]-3,5-dichlorobenzamide
CID 54789889
N-[(3-amino-3-oxopropyl)-benzylcarbamothioyl]-2-propoxybenzamide
CID 28642812
N-[(3-amino-3-oxopropyl)-benzylcarbamothioyl]-3-chloro-1-benzothiophene-2-carboxamide
CID 28642755
3-[benzyl(2-methylprop-2-enylcarbamothioyl)amino]propanamide
CID 24540914

Frequently Asked Questions

What is the IUPAC name of N-[(3-amino-3-oxopropyl)-benzylcarbamothioyl]-4-bromobenzamide?
The IUPAC name of N-[(3-amino-3-oxopropyl)-benzylcarbamothioyl]-4-bromobenzamide (CID 54791812) is N-[(3-amino-3-oxopropyl)-benzylcarbamothioyl]-4-bromobenzamide.
What is the SMILES notation for N-[(3-amino-3-oxopropyl)-benzylcarbamothioyl]-4-bromobenzamide?
The canonical SMILES for N-[(3-amino-3-oxopropyl)-benzylcarbamothioyl]-4-bromobenzamide is NC(=O)CCN(Cc1ccccc1)C(=S)NC(=O)c1ccc(Br)cc1.
What is the InChIKey of N-[(3-amino-3-oxopropyl)-benzylcarbamothioyl]-4-bromobenzamide?
The InChIKey is XJLULWRDVWBQMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrN3O2S/c19-15-8-6-14(7-9-15)17(24)21-18(25)22(11-10-16(20)23)12-13-4-2-1-3-5-13/h1-9H,10-12H2,(H2,20,23)(H,21,24,25).
What are the key properties of N-[(3-amino-3-oxopropyl)-benzylcarbamothioyl]-4-bromobenzamide?
N-[(3-amino-3-oxopropyl)-benzylcarbamothioyl]-4-bromobenzamide has a molecular weight of 420.33 g/mol, XLogP of 2.84, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-amino-3-oxopropyl)-benzylcarbamothioyl]-4-bromobenzamide is sourced from PubChem (CID 54791812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).