ethyl 4-[(4-methylsulfanylphenyl)carbamoylamino]butanoate

C14H20N2O3S — CID 3705262

IUPACethyl 4-[(4-methylsulfanylphenyl)carbamoylamino]butanoate
SMILESCCOC(=O)CCCNC(=O)Nc1ccc(SC)cc1
InChIInChI=1S/C14H20N2O3S/c1-3-19-13(17)5-4-10-15-14(18)16-11-6-8-12(20-2)9-7-11/h6-9H,3-5,10H2,1-2H3,(H2,15,16,18)
InChIKeyMHHHOJOFFHZJNM-UHFFFAOYSA-N
MW296.39 g/mol
LogP2.87
Rot. Bonds7

About ethyl 4-[(4-methylsulfanylphenyl)carbamoylamino]butanoate

ethyl 4-[(4-methylsulfanylphenyl)carbamoylamino]butanoate (PubChem CID 3705262) has the molecular formula C14H20N2O3S and a molecular weight of 296.39 g/mol. Its IUPAC name is ethyl 4-[(4-methylsulfanylphenyl)carbamoylamino]butanoate.

Molecular Properties

Compound Nameethyl 4-[(4-methylsulfanylphenyl)carbamoylamino]butanoate
PubChem CID3705262
Molecular FormulaC14H20N2O3S
Molecular Weight296.39 g/mol
Exact Mass296.12
IUPAC Nameethyl 4-[(4-methylsulfanylphenyl)carbamoylamino]butanoate
SMILESCCOC(=O)CCCNC(=O)Nc1ccc(SC)cc1
InChIInChI=1S/C14H20N2O3S/c1-3-19-13(17)5-4-10-15-14(18)16-11-6-8-12(20-2)9-7-11/h6-9H,3-5,10H2,1-2H3,(H2,15,16,18)
InChIKeyMHHHOJOFFHZJNM-UHFFFAOYSA-N
XLogP2.87
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[(4-acetylphenyl)carbamoylamino]butanoate
CID 38882652
ethyl 4-[(4-phenylphenyl)carbamoylamino]butanoate
CID 3344423
1-(4-methylsulfanylphenyl)-3-pentylurea
CID 21064485
ethyl 4-(4-methylsulfanylanilino)-4-oxobutanoate
CID 9179743
1-(4,4-diethoxybutyl)-3-(4-methylsulfanylphenyl)urea
CID 3808672
1-(2-methoxyethyl)-3-(4-methylsulfanylphenyl)urea
CID 47033133
ethyl 4-[[3-(trifluoromethylsulfanyl)phenyl]carbamoylamino]butanoate
CID 3799100
ethyl 7-[(3-fluorophenyl)carbamoylamino]heptanoate
CID 52658487
ethyl 6-[(4-ethoxy-4-oxobutyl)carbamoylamino]hexanoate
CID 3344425
ethyl 4-(butylcarbamoylamino)butanoate
CID 60677353
ethyl 4-[[2-(4-methylphenyl)sulfanylacetyl]amino]butanoate
CID 60625103
ethyl 4-[(4-bromo-3-methylphenyl)carbamothioylamino]butanoate
CID 3684881

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(4-methylsulfanylphenyl)carbamoylamino]butanoate?
The IUPAC name of ethyl 4-[(4-methylsulfanylphenyl)carbamoylamino]butanoate (CID 3705262) is ethyl 4-[(4-methylsulfanylphenyl)carbamoylamino]butanoate.
What is the SMILES notation for ethyl 4-[(4-methylsulfanylphenyl)carbamoylamino]butanoate?
The canonical SMILES for ethyl 4-[(4-methylsulfanylphenyl)carbamoylamino]butanoate is CCOC(=O)CCCNC(=O)Nc1ccc(SC)cc1.
What is the InChIKey of ethyl 4-[(4-methylsulfanylphenyl)carbamoylamino]butanoate?
The InChIKey is MHHHOJOFFHZJNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3S/c1-3-19-13(17)5-4-10-15-14(18)16-11-6-8-12(20-2)9-7-11/h6-9H,3-5,10H2,1-2H3,(H2,15,16,18).
What are the key properties of ethyl 4-[(4-methylsulfanylphenyl)carbamoylamino]butanoate?
ethyl 4-[(4-methylsulfanylphenyl)carbamoylamino]butanoate has a molecular weight of 296.39 g/mol, XLogP of 2.87, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(4-methylsulfanylphenyl)carbamoylamino]butanoate is sourced from PubChem (CID 3705262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).