N-[(3-amino-3-oxopropyl)-benzylcarbamothioyl]-2-(2-methoxyethoxy)benzamide

C21H25N3O4S — CID 28642838

IUPACN-[(3-amino-3-oxopropyl)-benzylcarbamothioyl]-2-(2-methoxyethoxy)benzamide
SMILESCOCCOc1ccccc1C(=O)NC(=S)N(CCC(N)=O)Cc1ccccc1
InChIInChI=1S/C21H25N3O4S/c1-27-13-14-28-18-10-6-5-9-17(18)20(26)23-21(29)24(12-11-19(22)25)15-16-7-3-2-4-8-16/h2-10H,11-15H2,1H3,(H2,22,25)(H,23,26,29)
InChIKeyVIKKRVLDTNDCFO-UHFFFAOYSA-N
MW415.52 g/mol
LogP2.10
Rot. Bonds10

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

N-[(3-amino-3-oxopropyl)-benzylcarbamothioyl]-2-(2-methoxyethoxy)benzamide (PubChem CID 28642838) has the molecular formula C21H25N3O4S and a molecular weight of 415.52 g/mol. Its IUPAC name is N-[(3-amino-3-oxopropyl)-benzylcarbamothioyl]-2-(2-methoxyethoxy)benzamide.

Molecular Properties

Compound NameN-[(3-amino-3-oxopropyl)-benzylcarbamothioyl]-2-(2-methoxyethoxy)benzamide
PubChem CID28642838
Molecular FormulaC21H25N3O4S
Molecular Weight415.52 g/mol
Exact Mass415.16
IUPAC NameN-[(3-amino-3-oxopropyl)-benzylcarbamothioyl]-2-(2-methoxyethoxy)benzamide
SMILESCOCCOc1ccccc1C(=O)NC(=S)N(CCC(N)=O)Cc1ccccc1
InChIInChI=1S/C21H25N3O4S/c1-27-13-14-28-18-10-6-5-9-17(18)20(26)23-21(29)24(12-11-19(22)25)15-16-7-3-2-4-8-16/h2-10H,11-15H2,1H3,(H2,22,25)(H,23,26,29)
InChIKeyVIKKRVLDTNDCFO-UHFFFAOYSA-N
XLogP2.10
TPSA93.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.52
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-amino-3-oxopropyl)-benzylcarbamothioyl]-2-propoxybenzamide
CID 28642812
N-[benzyl(2-cyanoethyl)carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 43912041
N-[(3-amino-3-oxopropyl)-(2-phenylethyl)carbamothioyl]-3-bromo-4-(2-methoxyethoxy)benzamide
CID 54789741
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
ethyl 3-[benzyl-[[3-bromo-4-(2-methoxyethoxy)benzoyl]carbamothioyl]amino]propanoate
CID 43910869
2-(2-methoxyethoxy)-N-[(2-phenylmethoxyphenyl)carbamothioyl]benzamide
CID 17093705
2-(2-methoxyethoxy)-N-[[(2-phenylmethoxybenzoyl)amino]carbamothioyl]benzamide
CID 17356241
N-(dipropylcarbamothioyl)-2-ethoxybenzamide
CID 4926858
N-[bis(prop-2-enyl)carbamothioyl]-2-(2-phenylethoxy)benzamide
CID 19628456
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]-2-(2-methoxyethoxy)benzamide?
The IUPAC name of N-[(3-amino-3-oxopropyl)-benzylcarbamothioyl]-2-(2-methoxyethoxy)benzamide (CID 28642838) is N-[(3-amino-3-oxopropyl)-benzylcarbamothioyl]-2-(2-methoxyethoxy)benzamide.
What is the SMILES notation for N-[(3-amino-3-oxopropyl)-benzylcarbamothioyl]-2-(2-methoxyethoxy)benzamide?
The canonical SMILES for N-[(3-amino-3-oxopropyl)-benzylcarbamothioyl]-2-(2-methoxyethoxy)benzamide is COCCOc1ccccc1C(=O)NC(=S)N(CCC(N)=O)Cc1ccccc1.
What is the InChIKey of N-[(3-amino-3-oxopropyl)-benzylcarbamothioyl]-2-(2-methoxyethoxy)benzamide?
The InChIKey is VIKKRVLDTNDCFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O4S/c1-27-13-14-28-18-10-6-5-9-17(18)20(26)23-21(29)24(12-11-19(22)25)15-16-7-3-2-4-8-16/h2-10H,11-15H2,1H3,(H2,22,25)(H,23,26,29).
What are the key properties of N-[(3-amino-3-oxopropyl)-benzylcarbamothioyl]-2-(2-methoxyethoxy)benzamide?
N-[(3-amino-3-oxopropyl)-benzylcarbamothioyl]-2-(2-methoxyethoxy)benzamide has a molecular weight of 415.52 g/mol, XLogP of 2.10, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-amino-3-oxopropyl)-benzylcarbamothioyl]-2-(2-methoxyethoxy)benzamide is sourced from PubChem (CID 28642838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).