methyl 4-[[2-(3,4-dimethoxyphenyl)ethyl-methylcarbamothioyl]amino]butanoate

C17H26N2O4S — CID 9054223

IUPACmethyl 4-[[2-(3,4-dimethoxyphenyl)ethyl-methylcarbamothioyl]amino]butanoate
SMILESCOC(=O)CCCNC(=S)N(C)CCc1ccc(OC)c(OC)c1
InChIInChI=1S/C17H26N2O4S/c1-19(17(24)18-10-5-6-16(20)23-4)11-9-13-7-8-14(21-2)15(12-13)22-3/h7-8,12H,5-6,9-11H2,1-4H3,(H,18,24)
InChIKeyAEGRQPCFTWYZKW-UHFFFAOYSA-N
MW354.47 g/mol
LogP2.01
Rot. Bonds9

About methyl 4-[[2-(3,4-dimethoxyphenyl)ethyl-methylcarbamothioyl]amino]butanoate

methyl 4-[[2-(3,4-dimethoxyphenyl)ethyl-methylcarbamothioyl]amino]butanoate (PubChem CID 9054223) has the molecular formula C17H26N2O4S and a molecular weight of 354.47 g/mol. Its IUPAC name is methyl 4-[[2-(3,4-dimethoxyphenyl)ethyl-methylcarbamothioyl]amino]butanoate.

Molecular Properties

Compound Namemethyl 4-[[2-(3,4-dimethoxyphenyl)ethyl-methylcarbamothioyl]amino]butanoate
PubChem CID9054223
Molecular FormulaC17H26N2O4S
Molecular Weight354.47 g/mol
Exact Mass354.16
IUPAC Namemethyl 4-[[2-(3,4-dimethoxyphenyl)ethyl-methylcarbamothioyl]amino]butanoate
SMILESCOC(=O)CCCNC(=S)N(C)CCc1ccc(OC)c(OC)c1
InChIInChI=1S/C17H26N2O4S/c1-19(17(24)18-10-5-6-16(20)23-4)11-9-13-7-8-14(21-2)15(12-13)22-3/h7-8,12H,5-6,9-11H2,1-4H3,(H,18,24)
InChIKeyAEGRQPCFTWYZKW-UHFFFAOYSA-N
XLogP2.01
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.47
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

methyl 4-[2-(3,4-dimethoxyphenyl)ethylamino]butanoate
CID 43377806
1-[3-(3,4-dimethoxyphenyl)propyl]-3-[(4-fluorophenyl)methyl]-1-methylthiourea
CID 9238302
methyl 6-[[N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]hexanoate
CID 111215231
3-[3-(3,4-dimethoxyphenyl)propyl]-1-hydroxy-1-methylurea
CID 15675522
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2-(dimethylsulfamoyl)ethyl]-1-methylurea
CID 122560234
methyl 3-[2-(3-bromo-4-methoxyphenyl)ethyl-methylamino]propanoate
CID 115232567
1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethyl-3-pentylguanidine
CID 111241177
N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-4-(methylamino)butanamide
CID 60937433
3-[2-(3,4-dimethoxyphenyl)ethyl]-1-(2-hydroxyethyl)-1-methylurea
CID 108891376
methyl 3-[4-[2-(dimethylamino)ethoxy]-3-methoxyphenyl]propanoate
CID 18783983
2-[2-(3,4-dimethoxyphenyl)ethyl-methylcarbamothioyl]sulfanylacetic acid;hydrochloride
CID 44660329
methyl 6-[[N'-[(3,4-dimethoxyphenyl)methyl]carbamimidoyl]amino]hexanoate;hydroiodide
CID 111029161

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-(3,4-dimethoxyphenyl)ethyl-methylcarbamothioyl]amino]butanoate?
The IUPAC name of methyl 4-[[2-(3,4-dimethoxyphenyl)ethyl-methylcarbamothioyl]amino]butanoate (CID 9054223) is methyl 4-[[2-(3,4-dimethoxyphenyl)ethyl-methylcarbamothioyl]amino]butanoate.
What is the SMILES notation for methyl 4-[[2-(3,4-dimethoxyphenyl)ethyl-methylcarbamothioyl]amino]butanoate?
The canonical SMILES for methyl 4-[[2-(3,4-dimethoxyphenyl)ethyl-methylcarbamothioyl]amino]butanoate is COC(=O)CCCNC(=S)N(C)CCc1ccc(OC)c(OC)c1.
What is the InChIKey of methyl 4-[[2-(3,4-dimethoxyphenyl)ethyl-methylcarbamothioyl]amino]butanoate?
The InChIKey is AEGRQPCFTWYZKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O4S/c1-19(17(24)18-10-5-6-16(20)23-4)11-9-13-7-8-14(21-2)15(12-13)22-3/h7-8,12H,5-6,9-11H2,1-4H3,(H,18,24).
What are the key properties of methyl 4-[[2-(3,4-dimethoxyphenyl)ethyl-methylcarbamothioyl]amino]butanoate?
methyl 4-[[2-(3,4-dimethoxyphenyl)ethyl-methylcarbamothioyl]amino]butanoate has a molecular weight of 354.47 g/mol, XLogP of 2.01, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-(3,4-dimethoxyphenyl)ethyl-methylcarbamothioyl]amino]butanoate is sourced from PubChem (CID 9054223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).