ethyl 3-[(2-methoxy-5-phenylphenyl)carbamothioylamino]butanoate

C20H24N2O3S — CID 4994448

IUPACethyl 3-[(2-methoxy-5-phenylphenyl)carbamothioylamino]butanoate
SMILESCCOC(=O)CC(C)NC(=S)Nc1cc(-c2ccccc2)ccc1OC
InChIInChI=1S/C20H24N2O3S/c1-4-25-19(23)12-14(2)21-20(26)22-17-13-16(10-11-18(17)24-3)15-8-6-5-7-9-15/h5-11,13-14H,4,12H2,1-3H3,(H2,21,22,26)
InChIKeyXWYABLVGCQLVFQ-UHFFFAOYSA-N
MW372.49 g/mol
LogP3.99
Rot. Bonds7

About ethyl 3-[(2-methoxy-5-phenylphenyl)carbamothioylamino]butanoate

ethyl 3-[(2-methoxy-5-phenylphenyl)carbamothioylamino]butanoate (PubChem CID 4994448) has the molecular formula C20H24N2O3S and a molecular weight of 372.49 g/mol. Its IUPAC name is ethyl 3-[(2-methoxy-5-phenylphenyl)carbamothioylamino]butanoate.

Molecular Properties

Compound Nameethyl 3-[(2-methoxy-5-phenylphenyl)carbamothioylamino]butanoate
PubChem CID4994448
Molecular FormulaC20H24N2O3S
Molecular Weight372.49 g/mol
Exact Mass372.15
IUPAC Nameethyl 3-[(2-methoxy-5-phenylphenyl)carbamothioylamino]butanoate
SMILESCCOC(=O)CC(C)NC(=S)Nc1cc(-c2ccccc2)ccc1OC
InChIInChI=1S/C20H24N2O3S/c1-4-25-19(23)12-14(2)21-20(26)22-17-13-16(10-11-18(17)24-3)15-8-6-5-7-9-15/h5-11,13-14H,4,12H2,1-3H3,(H2,21,22,26)
InChIKeyXWYABLVGCQLVFQ-UHFFFAOYSA-N
XLogP3.99
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.49
LogP ≤ 53.99
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

(2-ethoxy-5-phenylphenyl)thiourea
CID 169357905
ethyl (3R)-3-hydroxy-4-(2-methoxy-5-phenylphenyl)butanoate
CID 125477745
ethyl 3-[(5-chloro-2,4-dimethoxyphenyl)carbamoylamino]butanoate
CID 3289741
1-(2-methoxy-5-phenylphenyl)-3-(2-methylphenyl)urea
CID 2237740
1-(5-chloro-2-methoxyphenyl)-3-pentan-2-ylthiourea
CID 19652321
N'-(2-methoxy-5-phenylphenyl)-2-methylpropanehydrazide
CID 11471634
1-(2-hydroxy-2-phenylethyl)-3-(2-methoxy-5-phenylphenyl)-1-methylthiourea
CID 3691776
ethyl 4-amino-3-(2-methoxyanilino)-4-oxobutanoate
CID 66431538
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-(2-methoxy-5-phenylphenyl)thiourea
CID 23908367
N-(2,5-dimethoxyphenyl)-2-[1-(4-phenylphenyl)ethylamino]acetamide
CID 17457335
1,1-bis(2-cyanoethyl)-3-(2-methoxy-5-phenylphenyl)thiourea
CID 5006922
ethyl 3-(2,5-dimethoxyanilino)-3-oxopropanoate
CID 12866654

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(2-methoxy-5-phenylphenyl)carbamothioylamino]butanoate?
The IUPAC name of ethyl 3-[(2-methoxy-5-phenylphenyl)carbamothioylamino]butanoate (CID 4994448) is ethyl 3-[(2-methoxy-5-phenylphenyl)carbamothioylamino]butanoate.
What is the SMILES notation for ethyl 3-[(2-methoxy-5-phenylphenyl)carbamothioylamino]butanoate?
The canonical SMILES for ethyl 3-[(2-methoxy-5-phenylphenyl)carbamothioylamino]butanoate is CCOC(=O)CC(C)NC(=S)Nc1cc(-c2ccccc2)ccc1OC.
What is the InChIKey of ethyl 3-[(2-methoxy-5-phenylphenyl)carbamothioylamino]butanoate?
The InChIKey is XWYABLVGCQLVFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O3S/c1-4-25-19(23)12-14(2)21-20(26)22-17-13-16(10-11-18(17)24-3)15-8-6-5-7-9-15/h5-11,13-14H,4,12H2,1-3H3,(H2,21,22,26).
What are the key properties of ethyl 3-[(2-methoxy-5-phenylphenyl)carbamothioylamino]butanoate?
ethyl 3-[(2-methoxy-5-phenylphenyl)carbamothioylamino]butanoate has a molecular weight of 372.49 g/mol, XLogP of 3.99, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(2-methoxy-5-phenylphenyl)carbamothioylamino]butanoate is sourced from PubChem (CID 4994448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).