N-[2-cyanoethyl(2-phenylethyl)carbamothioyl]-3-(2-ethoxyethoxy)benzamide

C23H27N3O3S — CID 54790668

IUPACN-[2-cyanoethyl(2-phenylethyl)carbamothioyl]-3-(2-ethoxyethoxy)benzamide
SMILESCCOCCOc1cccc(C(=O)NC(=S)N(CCC#N)CCc2ccccc2)c1
InChIInChI=1S/C23H27N3O3S/c1-2-28-16-17-29-21-11-6-10-20(18-21)22(27)25-23(30)26(14-7-13-24)15-12-19-8-4-3-5-9-19/h3-6,8-11,18H,2,7,12,14-17H2,1H3,(H,25,27,30)
InChIKeyONSLCUKBOMCPRY-UHFFFAOYSA-N
MW425.55 g/mol
LogP3.57
Rot. Bonds11

About N-[2-cyanoethyl(2-phenylethyl)carbamothioyl]-3-(2-ethoxyethoxy)benzamide

N-[2-cyanoethyl(2-phenylethyl)carbamothioyl]-3-(2-ethoxyethoxy)benzamide (PubChem CID 54790668) has the molecular formula C23H27N3O3S and a molecular weight of 425.55 g/mol. Its IUPAC name is N-[2-cyanoethyl(2-phenylethyl)carbamothioyl]-3-(2-ethoxyethoxy)benzamide.

Molecular Properties

Compound NameN-[2-cyanoethyl(2-phenylethyl)carbamothioyl]-3-(2-ethoxyethoxy)benzamide
PubChem CID54790668
Molecular FormulaC23H27N3O3S
Molecular Weight425.55 g/mol
Exact Mass425.18
IUPAC NameN-[2-cyanoethyl(2-phenylethyl)carbamothioyl]-3-(2-ethoxyethoxy)benzamide
SMILESCCOCCOc1cccc(C(=O)NC(=S)N(CCC#N)CCc2ccccc2)c1
InChIInChI=1S/C23H27N3O3S/c1-2-28-16-17-29-21-11-6-10-20(18-21)22(27)25-23(30)26(14-7-13-24)15-12-19-8-4-3-5-9-19/h3-6,8-11,18H,2,7,12,14-17H2,1H3,(H,25,27,30)
InChIKeyONSLCUKBOMCPRY-UHFFFAOYSA-N
XLogP3.57
TPSA74.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.55
LogP ≤ 53.57
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'}

Analyze N-[2-cyanoethyl(2-phenylethyl)carbamothioyl]-3-(2-ethoxyethoxy)benzamide 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-[2-cyanoethyl(2-phenylethyl)carbamothioyl]-3-(2-phenylethoxy)benzamide
CID 54790667
3-bromo-N-[2-cyanoethyl(2-phenylethyl)carbamothioyl]-4-(2-methoxyethoxy)benzamide
CID 54790489
N-(diethylcarbamothioyl)-3-(2-phenoxyethoxy)benzamide
CID 4955234
3-butoxy-N-(2-cyanoethyl)-N-(2-phenylethyl)benzamide
CID 54790506
ethyl 3-[benzyl-[[3-(2-phenoxyethoxy)benzoyl]carbamothioyl]amino]propanoate
CID 43910849
N-[benzyl(methyl)carbamothioyl]-3-(2-phenylethoxy)benzamide
CID 17134568
3-(2-ethoxyethoxy)-N-[(2-ethoxyphenyl)carbamothioyl]benzamide
CID 17139907
N-benzyl-N-(2-cyanoethyl)-3-ethoxybenzamide
CID 43911736
3-(2-ethoxyethoxy)-N-[(2-hydroxyphenyl)carbamothioyl]benzamide
CID 17139857
3-(2-ethoxyethoxy)-N-[[(2-methylbenzoyl)amino]carbamothioyl]benzamide
CID 17140024
N-(4-benzamidophenyl)-3-(2-ethoxyethoxy)benzamide
CID 17235482
3-(2-ethoxyethoxy)-N-[[3-(2-methoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17170062

Frequently Asked Questions

What is the IUPAC name of N-[2-cyanoethyl(2-phenylethyl)carbamothioyl]-3-(2-ethoxyethoxy)benzamide?
The IUPAC name of N-[2-cyanoethyl(2-phenylethyl)carbamothioyl]-3-(2-ethoxyethoxy)benzamide (CID 54790668) is N-[2-cyanoethyl(2-phenylethyl)carbamothioyl]-3-(2-ethoxyethoxy)benzamide.
What is the SMILES notation for N-[2-cyanoethyl(2-phenylethyl)carbamothioyl]-3-(2-ethoxyethoxy)benzamide?
The canonical SMILES for N-[2-cyanoethyl(2-phenylethyl)carbamothioyl]-3-(2-ethoxyethoxy)benzamide is CCOCCOc1cccc(C(=O)NC(=S)N(CCC#N)CCc2ccccc2)c1.
What is the InChIKey of N-[2-cyanoethyl(2-phenylethyl)carbamothioyl]-3-(2-ethoxyethoxy)benzamide?
The InChIKey is ONSLCUKBOMCPRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O3S/c1-2-28-16-17-29-21-11-6-10-20(18-21)22(27)25-23(30)26(14-7-13-24)15-12-19-8-4-3-5-9-19/h3-6,8-11,18H,2,7,12,14-17H2,1H3,(H,25,27,30).
What are the key properties of N-[2-cyanoethyl(2-phenylethyl)carbamothioyl]-3-(2-ethoxyethoxy)benzamide?
N-[2-cyanoethyl(2-phenylethyl)carbamothioyl]-3-(2-ethoxyethoxy)benzamide has a molecular weight of 425.55 g/mol, XLogP of 3.57, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-cyanoethyl(2-phenylethyl)carbamothioyl]-3-(2-ethoxyethoxy)benzamide is sourced from PubChem (CID 54790668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).