N-[benzyl(2-cyanoethyl)carbamothioyl]-2-(2-methoxyethoxy)benzamide

C21H23N3O3S — CID 43912041

IUPACN-[benzyl(2-cyanoethyl)carbamothioyl]-2-(2-methoxyethoxy)benzamide
SMILESCOCCOc1ccccc1C(=O)NC(=S)N(CCC#N)Cc1ccccc1
InChIInChI=1S/C21H23N3O3S/c1-26-14-15-27-19-11-6-5-10-18(19)20(25)23-21(28)24(13-7-12-22)16-17-8-3-2-4-9-17/h2-6,8-11H,7,13-16H2,1H3,(H,23,25,28)
InChIKeyBKNUMGBEFROLCI-UHFFFAOYSA-N
MW397.50 g/mol
LogP3.14
Rot. Bonds9

About N-[benzyl(2-cyanoethyl)carbamothioyl]-2-(2-methoxyethoxy)benzamide

N-[benzyl(2-cyanoethyl)carbamothioyl]-2-(2-methoxyethoxy)benzamide (PubChem CID 43912041) has the molecular formula C21H23N3O3S and a molecular weight of 397.50 g/mol. Its IUPAC name is N-[benzyl(2-cyanoethyl)carbamothioyl]-2-(2-methoxyethoxy)benzamide.

Molecular Properties

Compound NameN-[benzyl(2-cyanoethyl)carbamothioyl]-2-(2-methoxyethoxy)benzamide
PubChem CID43912041
Molecular FormulaC21H23N3O3S
Molecular Weight397.50 g/mol
Exact Mass397.15
IUPAC NameN-[benzyl(2-cyanoethyl)carbamothioyl]-2-(2-methoxyethoxy)benzamide
SMILESCOCCOc1ccccc1C(=O)NC(=S)N(CCC#N)Cc1ccccc1
InChIInChI=1S/C21H23N3O3S/c1-26-14-15-27-19-11-6-5-10-18(19)20(25)23-21(28)24(13-7-12-22)16-17-8-3-2-4-9-17/h2-6,8-11H,7,13-16H2,1H3,(H,23,25,28)
InChIKeyBKNUMGBEFROLCI-UHFFFAOYSA-N
XLogP3.14
TPSA74.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 53.14
H-Bond Donors ≤ 51
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-(2-methoxyethoxy)benzamide
CID 28642838
N-[(3-amino-3-oxopropyl)-benzylcarbamothioyl]-2-propoxybenzamide
CID 28642812
N-[benzyl(2-cyanoethyl)carbamothioyl]-2-phenylacetamide
CID 43911967
3-bromo-N-[2-cyanoethyl(2-phenylethyl)carbamothioyl]-4-(2-methoxyethoxy)benzamide
CID 54790489
N-[benzyl(2-cyanoethyl)carbamothioyl]thiophene-2-carboxamide
CID 43911955
N-benzyl-N-(2-cyanoethyl)-2-(3-methylbutoxy)benzamide
CID 43911713
N-(dipropylcarbamothioyl)-2-ethoxybenzamide
CID 4926858
N-[benzyl(2-cyanoethyl)carbamothioyl]cyclopropanecarboxamide
CID 43911968
2-(2-methoxyethoxy)-N-[[(2-phenylmethoxybenzoyl)amino]carbamothioyl]benzamide
CID 17356241
N-[bis(prop-2-enyl)carbamothioyl]-2-(2-phenylethoxy)benzamide
CID 19628456
2-[2-[2-cyanoethyl(methyl)amino]ethoxy]benzohydrazide
CID 63570448
N-[(4-cyanophenyl)carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 17355897

Frequently Asked Questions

What is the IUPAC name of N-[benzyl(2-cyanoethyl)carbamothioyl]-2-(2-methoxyethoxy)benzamide?
The IUPAC name of N-[benzyl(2-cyanoethyl)carbamothioyl]-2-(2-methoxyethoxy)benzamide (CID 43912041) is N-[benzyl(2-cyanoethyl)carbamothioyl]-2-(2-methoxyethoxy)benzamide.
What is the SMILES notation for N-[benzyl(2-cyanoethyl)carbamothioyl]-2-(2-methoxyethoxy)benzamide?
The canonical SMILES for N-[benzyl(2-cyanoethyl)carbamothioyl]-2-(2-methoxyethoxy)benzamide is COCCOc1ccccc1C(=O)NC(=S)N(CCC#N)Cc1ccccc1.
What is the InChIKey of N-[benzyl(2-cyanoethyl)carbamothioyl]-2-(2-methoxyethoxy)benzamide?
The InChIKey is BKNUMGBEFROLCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3S/c1-26-14-15-27-19-11-6-5-10-18(19)20(25)23-21(28)24(13-7-12-22)16-17-8-3-2-4-9-17/h2-6,8-11H,7,13-16H2,1H3,(H,23,25,28).
What are the key properties of N-[benzyl(2-cyanoethyl)carbamothioyl]-2-(2-methoxyethoxy)benzamide?
N-[benzyl(2-cyanoethyl)carbamothioyl]-2-(2-methoxyethoxy)benzamide has a molecular weight of 397.50 g/mol, XLogP of 3.14, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[benzyl(2-cyanoethyl)carbamothioyl]-2-(2-methoxyethoxy)benzamide is sourced from PubChem (CID 43912041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).