ethyl 4-[(3,4-dichlorophenyl)methylcarbamothioylamino]butanoate

C14H18Cl2N2O2S — CID 3282631

IUPACethyl 4-[(3,4-dichlorophenyl)methylcarbamothioylamino]butanoate
SMILESCCOC(=O)CCCNC(=S)NCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C14H18Cl2N2O2S/c1-2-20-13(19)4-3-7-17-14(21)18-9-10-5-6-11(15)12(16)8-10/h5-6,8H,2-4,7,9H2,1H3,(H2,17,18,21)
InChIKeyYRWYNZSARDAYHO-UHFFFAOYSA-N
MW349.28 g/mol
LogP3.30
Rot. Bonds7

About ethyl 4-[(3,4-dichlorophenyl)methylcarbamothioylamino]butanoate

ethyl 4-[(3,4-dichlorophenyl)methylcarbamothioylamino]butanoate (PubChem CID 3282631) has the molecular formula C14H18Cl2N2O2S and a molecular weight of 349.28 g/mol. Its IUPAC name is ethyl 4-[(3,4-dichlorophenyl)methylcarbamothioylamino]butanoate.

Molecular Properties

Compound Nameethyl 4-[(3,4-dichlorophenyl)methylcarbamothioylamino]butanoate
PubChem CID3282631
Molecular FormulaC14H18Cl2N2O2S
Molecular Weight349.28 g/mol
Exact Mass348.05
IUPAC Nameethyl 4-[(3,4-dichlorophenyl)methylcarbamothioylamino]butanoate
SMILESCCOC(=O)CCCNC(=S)NCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C14H18Cl2N2O2S/c1-2-20-13(19)4-3-7-17-14(21)18-9-10-5-6-11(15)12(16)8-10/h5-6,8H,2-4,7,9H2,1H3,(H2,17,18,21)
InChIKeyYRWYNZSARDAYHO-UHFFFAOYSA-N
XLogP3.30
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.28
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

1-[(3,4-dichlorophenyl)methyl]-3-[(4-methylphenyl)methyl]thiourea
CID 19649413
ethane;ethyl 4-[(4-chloro-2,5-dimethoxyphenyl)carbamothioylamino]butanoate
CID 143811386
ethyl 4-[(2,5-dichlorobenzoyl)amino]butanoate
CID 60637290
N-[(3,4-dichlorophenyl)methyl]pentanamide
CID 3343442
ethyl 5-(3,4-dichlorophenyl)-4-oxopentanoate
CID 63901312
methyl 4-[(4-fluorophenyl)methylcarbamothioylamino]butanoate
CID 9053745
ethyl 4-[(4-bromo-3-methylphenyl)carbamothioylamino]butanoate
CID 3684881
ethyl 4-[(4-methylphenyl)methylamino]butanoate
CID 60687567
ethyl 4-[(4-bromo-3-methylphenyl)methylamino]butanoate
CID 66473246
ethyl 4-[(5-chloro-2-methylbenzoyl)amino]butanoate
CID 113329829
ethyl 4-[[N-[(2,4-dichlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]butanoate
CID 111197488
1-[(3,4-dichlorophenyl)methyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]thiourea
CID 74227780

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(3,4-dichlorophenyl)methylcarbamothioylamino]butanoate?
The IUPAC name of ethyl 4-[(3,4-dichlorophenyl)methylcarbamothioylamino]butanoate (CID 3282631) is ethyl 4-[(3,4-dichlorophenyl)methylcarbamothioylamino]butanoate.
What is the SMILES notation for ethyl 4-[(3,4-dichlorophenyl)methylcarbamothioylamino]butanoate?
The canonical SMILES for ethyl 4-[(3,4-dichlorophenyl)methylcarbamothioylamino]butanoate is CCOC(=O)CCCNC(=S)NCc1ccc(Cl)c(Cl)c1.
What is the InChIKey of ethyl 4-[(3,4-dichlorophenyl)methylcarbamothioylamino]butanoate?
The InChIKey is YRWYNZSARDAYHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18Cl2N2O2S/c1-2-20-13(19)4-3-7-17-14(21)18-9-10-5-6-11(15)12(16)8-10/h5-6,8H,2-4,7,9H2,1H3,(H2,17,18,21).
What are the key properties of ethyl 4-[(3,4-dichlorophenyl)methylcarbamothioylamino]butanoate?
ethyl 4-[(3,4-dichlorophenyl)methylcarbamothioylamino]butanoate has a molecular weight of 349.28 g/mol, XLogP of 3.30, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(3,4-dichlorophenyl)methylcarbamothioylamino]butanoate is sourced from PubChem (CID 3282631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).