ethyl 4-[(5-chloro-2-methylphenyl)carbamothioylamino]-4-oxobutanoate

C14H17ClN2O3S — CID 4937758

IUPACethyl 4-[(5-chloro-2-methylphenyl)carbamothioylamino]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)NC(=S)Nc1cc(Cl)ccc1C
InChIInChI=1S/C14H17ClN2O3S/c1-3-20-13(19)7-6-12(18)17-14(21)16-11-8-10(15)5-4-9(11)2/h4-5,8H,3,6-7H2,1-2H3,(H2,16,17,18,21)
InChIKeyHUSJNUNCCVMVIJ-UHFFFAOYSA-N
MW328.82 g/mol
LogP2.80
Rot. Bonds5

About ethyl 4-[(5-chloro-2-methylphenyl)carbamothioylamino]-4-oxobutanoate

ethyl 4-[(5-chloro-2-methylphenyl)carbamothioylamino]-4-oxobutanoate (PubChem CID 4937758) has the molecular formula C14H17ClN2O3S and a molecular weight of 328.82 g/mol. Its IUPAC name is ethyl 4-[(5-chloro-2-methylphenyl)carbamothioylamino]-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[(5-chloro-2-methylphenyl)carbamothioylamino]-4-oxobutanoate
PubChem CID4937758
Molecular FormulaC14H17ClN2O3S
Molecular Weight328.82 g/mol
Exact Mass328.06
IUPAC Nameethyl 4-[(5-chloro-2-methylphenyl)carbamothioylamino]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)NC(=S)Nc1cc(Cl)ccc1C
InChIInChI=1S/C14H17ClN2O3S/c1-3-20-13(19)7-6-12(18)17-14(21)16-11-8-10(15)5-4-9(11)2/h4-5,8H,3,6-7H2,1-2H3,(H2,16,17,18,21)
InChIKeyHUSJNUNCCVMVIJ-UHFFFAOYSA-N
XLogP2.80
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.82
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(5-chloro-2-methylphenyl)carbamothioyl]pentanamide
CID 19187754
N-[(5-chloro-2-methylphenyl)carbamothioyl]-4-(4-chlorophenoxy)butanamide
CID 19188880
ethyl 4-(4-chloro-2-methylanilino)-4-oxobutanoate
CID 60660611
ethyl 4-(5-chloro-2-methoxyanilino)-4-oxobutanoate
CID 9073367
(4-chlorophenyl)methyl 4-(5-chloro-2-methylanilino)-4-oxobutanoate
CID 19587904
4-chloro-2-[(4-ethoxy-4-oxobutanoyl)amino]benzoic acid
CID 43170498
2-phenylethyl 4-[(2,5-dichlorophenyl)carbamothioylamino]-4-oxobutanoate
CID 4947329
(E)-N-[(5-chloro-2-methylphenyl)carbamothioyl]-3-(4-chlorophenyl)prop-2-enamide
CID 17195740
methyl 4-[(3-acetamido-4-methylphenyl)carbamothioylamino]-4-oxobutanoate
CID 54777427
ethyl 4-oxo-4-[[2-(propylcarbamoyl)phenyl]carbamothioylamino]butanoate
CID 4946118
ethyl 4-(4-chloro-2-iodoanilino)-4-oxobutanoate
CID 113257827
N-[(5-chloro-2-methylphenyl)carbamothioyl]-3-(4-methylphenyl)prop-2-enamide
CID 4937704

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(5-chloro-2-methylphenyl)carbamothioylamino]-4-oxobutanoate?
The IUPAC name of ethyl 4-[(5-chloro-2-methylphenyl)carbamothioylamino]-4-oxobutanoate (CID 4937758) is ethyl 4-[(5-chloro-2-methylphenyl)carbamothioylamino]-4-oxobutanoate.
What is the SMILES notation for ethyl 4-[(5-chloro-2-methylphenyl)carbamothioylamino]-4-oxobutanoate?
The canonical SMILES for ethyl 4-[(5-chloro-2-methylphenyl)carbamothioylamino]-4-oxobutanoate is CCOC(=O)CCC(=O)NC(=S)Nc1cc(Cl)ccc1C.
What is the InChIKey of ethyl 4-[(5-chloro-2-methylphenyl)carbamothioylamino]-4-oxobutanoate?
The InChIKey is HUSJNUNCCVMVIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O3S/c1-3-20-13(19)7-6-12(18)17-14(21)16-11-8-10(15)5-4-9(11)2/h4-5,8H,3,6-7H2,1-2H3,(H2,16,17,18,21).
What are the key properties of ethyl 4-[(5-chloro-2-methylphenyl)carbamothioylamino]-4-oxobutanoate?
ethyl 4-[(5-chloro-2-methylphenyl)carbamothioylamino]-4-oxobutanoate has a molecular weight of 328.82 g/mol, XLogP of 2.80, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(5-chloro-2-methylphenyl)carbamothioylamino]-4-oxobutanoate is sourced from PubChem (CID 4937758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).