methyl 4-[[2-(2-ethylanilino)-2-oxoethyl]carbamothioylamino]butanoate

C16H23N3O3S — CID 9094963

IUPACmethyl 4-[[2-(2-ethylanilino)-2-oxoethyl]carbamothioylamino]butanoate
SMILESCCc1ccccc1NC(=O)CNC(=S)NCCCC(=O)OC
InChIInChI=1S/C16H23N3O3S/c1-3-12-7-4-5-8-13(12)19-14(20)11-18-16(23)17-10-6-9-15(21)22-2/h4-5,7-8H,3,6,9-11H2,1-2H3,(H,19,20)(H2,17,18,23)
InChIKeyQUUNUVLQXPXDQY-UHFFFAOYSA-N
MW337.45 g/mol
LogP1.60
Rot. Bonds8

About methyl 4-[[2-(2-ethylanilino)-2-oxoethyl]carbamothioylamino]butanoate

methyl 4-[[2-(2-ethylanilino)-2-oxoethyl]carbamothioylamino]butanoate (PubChem CID 9094963) has the molecular formula C16H23N3O3S and a molecular weight of 337.45 g/mol. Its IUPAC name is methyl 4-[[2-(2-ethylanilino)-2-oxoethyl]carbamothioylamino]butanoate.

Molecular Properties

Compound Namemethyl 4-[[2-(2-ethylanilino)-2-oxoethyl]carbamothioylamino]butanoate
PubChem CID9094963
Molecular FormulaC16H23N3O3S
Molecular Weight337.45 g/mol
Exact Mass337.15
IUPAC Namemethyl 4-[[2-(2-ethylanilino)-2-oxoethyl]carbamothioylamino]butanoate
SMILESCCc1ccccc1NC(=O)CNC(=S)NCCCC(=O)OC
InChIInChI=1S/C16H23N3O3S/c1-3-12-7-4-5-8-13(12)19-14(20)11-18-16(23)17-10-6-9-15(21)22-2/h4-5,7-8H,3,6,9-11H2,1-2H3,(H,19,20)(H2,17,18,23)
InChIKeyQUUNUVLQXPXDQY-UHFFFAOYSA-N
XLogP1.60
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.45
LogP ≤ 51.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 4-[[2-(2-ethylanilino)-2-oxoethyl]carbamothioylamino]butanoate 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-ethylphenyl)-2-(propylcarbamothioylamino)acetamide
CID 8675613
N-(2-ethylphenyl)-2-[(2-methylphenyl)carbamothioylamino]acetamide
CID 8628429
2-[(2,5-dimethylphenyl)carbamothioylamino]-N-(2-ethylphenyl)acetamide
CID 8628442
methyl 4-[(2-methoxyphenyl)methylcarbamothioylamino]butanoate
CID 9053736
1-(2-ethylphenyl)-3-nonylthiourea
CID 19651096
methyl 6-[(2-fluorophenyl)carbamothioylamino]hexanoate
CID 8658166
N-[2-(2-ethylanilino)-2-oxoethyl]-4-(4-methoxyphenoxy)butanamide
CID 26905201
[2-(2-ethylanilino)-2-oxoethyl] 5-(2-ethylanilino)-5-oxopentanoate
CID 9067652
1,3-bis(2-ethylphenyl)thiourea
CID 3034485
N,N'-bis(2-ethylphenyl)propanediamide
CID 3881876
N-[2-(2-ethylanilino)-2-oxoethyl]-2-methoxybenzamide
CID 27762194
[2-[[2-(2-ethylanilino)-2-oxoethyl]amino]-2-oxoethyl] (2S)-2-phenylbutanoate
CID 9229972

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-(2-ethylanilino)-2-oxoethyl]carbamothioylamino]butanoate?
The IUPAC name of methyl 4-[[2-(2-ethylanilino)-2-oxoethyl]carbamothioylamino]butanoate (CID 9094963) is methyl 4-[[2-(2-ethylanilino)-2-oxoethyl]carbamothioylamino]butanoate.
What is the SMILES notation for methyl 4-[[2-(2-ethylanilino)-2-oxoethyl]carbamothioylamino]butanoate?
The canonical SMILES for methyl 4-[[2-(2-ethylanilino)-2-oxoethyl]carbamothioylamino]butanoate is CCc1ccccc1NC(=O)CNC(=S)NCCCC(=O)OC.
What is the InChIKey of methyl 4-[[2-(2-ethylanilino)-2-oxoethyl]carbamothioylamino]butanoate?
The InChIKey is QUUNUVLQXPXDQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O3S/c1-3-12-7-4-5-8-13(12)19-14(20)11-18-16(23)17-10-6-9-15(21)22-2/h4-5,7-8H,3,6,9-11H2,1-2H3,(H,19,20)(H2,17,18,23).
What are the key properties of methyl 4-[[2-(2-ethylanilino)-2-oxoethyl]carbamothioylamino]butanoate?
methyl 4-[[2-(2-ethylanilino)-2-oxoethyl]carbamothioylamino]butanoate has a molecular weight of 337.45 g/mol, XLogP of 1.60, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-(2-ethylanilino)-2-oxoethyl]carbamothioylamino]butanoate is sourced from PubChem (CID 9094963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).