N-[(3-amino-3-oxopropyl)-benzylcarbamothioyl]-3,5-dichlorobenzamide

C18H17Cl2N3O2S — CID 28642848

IUPACN-[(3-amino-3-oxopropyl)-benzylcarbamothioyl]-3,5-dichlorobenzamide
SMILESNC(=O)CCN(Cc1ccccc1)C(=S)NC(=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C18H17Cl2N3O2S/c19-14-8-13(9-15(20)10-14)17(25)22-18(26)23(7-6-16(21)24)11-12-4-2-1-3-5-12/h1-5,8-10H,6-7,11H2,(H2,21,24)(H,22,25,26)
InChIKeyOVYSSPNUPBINQV-UHFFFAOYSA-N
MW410.33 g/mol
LogP3.39
Rot. Bonds6

About N-[(3-amino-3-oxopropyl)-benzylcarbamothioyl]-3,5-dichlorobenzamide

N-[(3-amino-3-oxopropyl)-benzylcarbamothioyl]-3,5-dichlorobenzamide (PubChem CID 28642848) has the molecular formula C18H17Cl2N3O2S and a molecular weight of 410.33 g/mol. Its IUPAC name is N-[(3-amino-3-oxopropyl)-benzylcarbamothioyl]-3,5-dichlorobenzamide.

Molecular Properties

Compound NameN-[(3-amino-3-oxopropyl)-benzylcarbamothioyl]-3,5-dichlorobenzamide
PubChem CID28642848
Molecular FormulaC18H17Cl2N3O2S
Molecular Weight410.33 g/mol
Exact Mass409.04
IUPAC NameN-[(3-amino-3-oxopropyl)-benzylcarbamothioyl]-3,5-dichlorobenzamide
SMILESNC(=O)CCN(Cc1ccccc1)C(=S)NC(=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C18H17Cl2N3O2S/c19-14-8-13(9-15(20)10-14)17(25)22-18(26)23(7-6-16(21)24)11-12-4-2-1-3-5-12/h1-5,8-10H,6-7,11H2,(H2,21,24)(H,22,25,26)
InChIKeyOVYSSPNUPBINQV-UHFFFAOYSA-N
XLogP3.39
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.33
LogP ≤ 53.39
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]-3,5-dichlorobenzamide 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]-3,5-dichlorobenzamide
CID 54789889
N-[(3-amino-3-oxopropyl)-benzylcarbamothioyl]-4-bromobenzamide
CID 54791812
N-(3-amino-3-oxopropyl)-N-benzyl-3,5-dichlorobenzamide
CID 28642575
N-[(3-amino-3-oxopropyl)-benzylcarbamothioyl]-3-chloro-1-benzothiophene-2-carboxamide
CID 28642755
3-[benzyl(methylcarbamothioyl)amino]propanamide
CID 24540897
N-[(3-amino-3-oxopropyl)-(2-phenylethyl)carbamothioyl]-4-phenylbenzamide
CID 54789765
3-[benzyl(ethylcarbamothioyl)amino]propanamide
CID 24540900
N-[(3-amino-3-oxopropyl)-(2-phenylethyl)carbamothioyl]-4-bromobenzamide
CID 54791471
N-[(3-amino-3-oxopropyl)-benzylcarbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 28642838
N-[(3-amino-3-oxopropyl)-benzylcarbamothioyl]-2-propoxybenzamide
CID 28642812
1-N,4-N-bis(3-amino-3-oxopropyl)-1-N,4-N-dibenzylbenzene-1,4-dicarboxamide
CID 28642997
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]-3,5-dichlorobenzamide?
The IUPAC name of N-[(3-amino-3-oxopropyl)-benzylcarbamothioyl]-3,5-dichlorobenzamide (CID 28642848) is N-[(3-amino-3-oxopropyl)-benzylcarbamothioyl]-3,5-dichlorobenzamide.
What is the SMILES notation for N-[(3-amino-3-oxopropyl)-benzylcarbamothioyl]-3,5-dichlorobenzamide?
The canonical SMILES for N-[(3-amino-3-oxopropyl)-benzylcarbamothioyl]-3,5-dichlorobenzamide is NC(=O)CCN(Cc1ccccc1)C(=S)NC(=O)c1cc(Cl)cc(Cl)c1.
What is the InChIKey of N-[(3-amino-3-oxopropyl)-benzylcarbamothioyl]-3,5-dichlorobenzamide?
The InChIKey is OVYSSPNUPBINQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl2N3O2S/c19-14-8-13(9-15(20)10-14)17(25)22-18(26)23(7-6-16(21)24)11-12-4-2-1-3-5-12/h1-5,8-10H,6-7,11H2,(H2,21,24)(H,22,25,26).
What are the key properties of N-[(3-amino-3-oxopropyl)-benzylcarbamothioyl]-3,5-dichlorobenzamide?
N-[(3-amino-3-oxopropyl)-benzylcarbamothioyl]-3,5-dichlorobenzamide has a molecular weight of 410.33 g/mol, XLogP of 3.39, 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]-3,5-dichlorobenzamide is sourced from PubChem (CID 28642848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).