N-[(3-amino-3-oxopropyl)-benzylcarbamothioyl]-2-propoxybenzamide

C21H25N3O3S — CID 28642812

IUPACN-[(3-amino-3-oxopropyl)-benzylcarbamothioyl]-2-propoxybenzamide
SMILESCCCOc1ccccc1C(=O)NC(=S)N(CCC(N)=O)Cc1ccccc1
InChIInChI=1S/C21H25N3O3S/c1-2-14-27-18-11-7-6-10-17(18)20(26)23-21(28)24(13-12-19(22)25)15-16-8-4-3-5-9-16/h3-11H,2,12-15H2,1H3,(H2,22,25)(H,23,26,28)
InChIKeyQLBIRQNRZFFGQN-UHFFFAOYSA-N
MW399.52 g/mol
LogP2.87
Rot. Bonds9

About N-[(3-amino-3-oxopropyl)-benzylcarbamothioyl]-2-propoxybenzamide

N-[(3-amino-3-oxopropyl)-benzylcarbamothioyl]-2-propoxybenzamide (PubChem CID 28642812) has the molecular formula C21H25N3O3S and a molecular weight of 399.52 g/mol. Its IUPAC name is N-[(3-amino-3-oxopropyl)-benzylcarbamothioyl]-2-propoxybenzamide.

Molecular Properties

Compound NameN-[(3-amino-3-oxopropyl)-benzylcarbamothioyl]-2-propoxybenzamide
PubChem CID28642812
Molecular FormulaC21H25N3O3S
Molecular Weight399.52 g/mol
Exact Mass399.16
IUPAC NameN-[(3-amino-3-oxopropyl)-benzylcarbamothioyl]-2-propoxybenzamide
SMILESCCCOc1ccccc1C(=O)NC(=S)N(CCC(N)=O)Cc1ccccc1
InChIInChI=1S/C21H25N3O3S/c1-2-14-27-18-11-7-6-10-17(18)20(26)23-21(28)24(13-12-19(22)25)15-16-8-4-3-5-9-16/h3-11H,2,12-15H2,1H3,(H2,22,25)(H,23,26,28)
InChIKeyQLBIRQNRZFFGQN-UHFFFAOYSA-N
XLogP2.87
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.52
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-amino-3-oxopropyl)-benzylcarbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 28642838
N-[benzyl(2-cyanoethyl)carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 43912041
N-(dipropylcarbamothioyl)-2-ethoxybenzamide
CID 4926858
3-[benzyl(methylcarbamothioyl)amino]propanamide
CID 24540897
N-[(3-amino-3-oxopropyl)-benzylcarbamothioyl]-4-bromobenzamide
CID 54791812
N-[(3-amino-3-oxopropyl)-benzylcarbamothioyl]-3,5-dichlorobenzamide
CID 28642848
N-[bis(prop-2-enyl)carbamothioyl]-2-(2-phenylethoxy)benzamide
CID 19628456
3-[benzyl(2-methylprop-2-enylcarbamothioyl)amino]propanamide
CID 24540914
ethyl 3-[benzyl-[(4-pentoxybenzoyl)carbamothioyl]amino]propanoate
CID 43910832
ethyl 3-[benzyl-[[3-bromo-4-(2-methoxyethoxy)benzoyl]carbamothioyl]amino]propanoate
CID 43910869
N-[(3-amino-3-oxopropyl)-(2-phenylethyl)carbamothioyl]-3-bromo-4-(2-methoxyethoxy)benzamide
CID 54789741
ethyl 3-[benzyl-[(4-hexoxybenzoyl)carbamothioyl]amino]propanoate
CID 43910830

Frequently Asked Questions

What is the IUPAC name of N-[(3-amino-3-oxopropyl)-benzylcarbamothioyl]-2-propoxybenzamide?
The IUPAC name of N-[(3-amino-3-oxopropyl)-benzylcarbamothioyl]-2-propoxybenzamide (CID 28642812) is N-[(3-amino-3-oxopropyl)-benzylcarbamothioyl]-2-propoxybenzamide.
What is the SMILES notation for N-[(3-amino-3-oxopropyl)-benzylcarbamothioyl]-2-propoxybenzamide?
The canonical SMILES for N-[(3-amino-3-oxopropyl)-benzylcarbamothioyl]-2-propoxybenzamide is CCCOc1ccccc1C(=O)NC(=S)N(CCC(N)=O)Cc1ccccc1.
What is the InChIKey of N-[(3-amino-3-oxopropyl)-benzylcarbamothioyl]-2-propoxybenzamide?
The InChIKey is QLBIRQNRZFFGQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3S/c1-2-14-27-18-11-7-6-10-17(18)20(26)23-21(28)24(13-12-19(22)25)15-16-8-4-3-5-9-16/h3-11H,2,12-15H2,1H3,(H2,22,25)(H,23,26,28).
What are the key properties of N-[(3-amino-3-oxopropyl)-benzylcarbamothioyl]-2-propoxybenzamide?
N-[(3-amino-3-oxopropyl)-benzylcarbamothioyl]-2-propoxybenzamide has a molecular weight of 399.52 g/mol, XLogP of 2.87, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-amino-3-oxopropyl)-benzylcarbamothioyl]-2-propoxybenzamide is sourced from PubChem (CID 28642812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).