ethyl 3-[(2,5-dimethoxyphenyl)carbamothioyl-(furan-2-ylmethyl)amino]propanoate

C19H24N2O5S — CID 3862055

IUPACethyl 3-[(2,5-dimethoxyphenyl)carbamothioyl-(furan-2-ylmethyl)amino]propanoate
SMILESCCOC(=O)CCN(Cc1ccco1)C(=S)Nc1cc(OC)ccc1OC
InChIInChI=1S/C19H24N2O5S/c1-4-25-18(22)9-10-21(13-15-6-5-11-26-15)19(27)20-16-12-14(23-2)7-8-17(16)24-3/h5-8,11-12H,4,9-10,13H2,1-3H3,(H,20,27)
InChIKeyFVTPOGZMXLNOGB-UHFFFAOYSA-N
MW392.48 g/mol
LogP3.45
Rot. Bonds9

About ethyl 3-[(2,5-dimethoxyphenyl)carbamothioyl-(furan-2-ylmethyl)amino]propanoate

ethyl 3-[(2,5-dimethoxyphenyl)carbamothioyl-(furan-2-ylmethyl)amino]propanoate (PubChem CID 3862055) has the molecular formula C19H24N2O5S and a molecular weight of 392.48 g/mol. Its IUPAC name is ethyl 3-[(2,5-dimethoxyphenyl)carbamothioyl-(furan-2-ylmethyl)amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[(2,5-dimethoxyphenyl)carbamothioyl-(furan-2-ylmethyl)amino]propanoate
PubChem CID3862055
Molecular FormulaC19H24N2O5S
Molecular Weight392.48 g/mol
Exact Mass392.14
IUPAC Nameethyl 3-[(2,5-dimethoxyphenyl)carbamothioyl-(furan-2-ylmethyl)amino]propanoate
SMILESCCOC(=O)CCN(Cc1ccco1)C(=S)Nc1cc(OC)ccc1OC
InChIInChI=1S/C19H24N2O5S/c1-4-25-18(22)9-10-21(13-15-6-5-11-26-15)19(27)20-16-12-14(23-2)7-8-17(16)24-3/h5-8,11-12H,4,9-10,13H2,1-3H3,(H,20,27)
InChIKeyFVTPOGZMXLNOGB-UHFFFAOYSA-N
XLogP3.45
TPSA73.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-[furan-2-ylmethyl-[(4-methoxybenzoyl)carbamothioyl]amino]propanoate
CID 3858861
1-[(2,5-dimethoxyphenyl)methyl]-3-(2-ethoxyphenyl)-1-(furan-2-ylmethyl)thiourea
CID 4299821
ethyl 3-[(3-cyanophenyl)carbamothioyl-(furan-2-ylmethyl)amino]propanoate
CID 3780932
ethyl 3-[benzhydrylcarbamothioyl(furan-2-ylmethyl)amino]propanoate
CID 5003649
1-[(4-ethylphenyl)methyl]-1-(furan-2-ylmethyl)-3-(2-methoxy-5-methylphenyl)thiourea
CID 5099180
3-[ethoxycarbonyl(furan-2-ylmethyl)amino]propanoic acid;ethyl 3-[ethoxycarbonyl(furan-2-ylmethyl)amino]propanoate
CID 162128156
ethyl 2-[(2,5-dimethoxyphenyl)carbamothioyl-(pyridin-2-ylmethyl)amino]acetate
CID 3834967
1-(furan-2-ylmethyl)-3-(2-methoxy-5-methylphenyl)-1-[(3-methylphenyl)methyl]thiourea
CID 5216398
ethyl 3-(2,5-dimethoxyanilino)-3-oxopropanoate
CID 12866654
ethyl 3-[4-methoxy-N-[(2-methoxyphenyl)carbamothioyl]anilino]propanoate
CID 3337417
N'-(2,5-dimethoxyphenyl)-N-(furan-2-ylmethyl)oxamide
CID 2247281
1-(furan-2-ylmethyl)-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methoxyphenyl)thiourea
CID 1140378

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(2,5-dimethoxyphenyl)carbamothioyl-(furan-2-ylmethyl)amino]propanoate?
The IUPAC name of ethyl 3-[(2,5-dimethoxyphenyl)carbamothioyl-(furan-2-ylmethyl)amino]propanoate (CID 3862055) is ethyl 3-[(2,5-dimethoxyphenyl)carbamothioyl-(furan-2-ylmethyl)amino]propanoate.
What is the SMILES notation for ethyl 3-[(2,5-dimethoxyphenyl)carbamothioyl-(furan-2-ylmethyl)amino]propanoate?
The canonical SMILES for ethyl 3-[(2,5-dimethoxyphenyl)carbamothioyl-(furan-2-ylmethyl)amino]propanoate is CCOC(=O)CCN(Cc1ccco1)C(=S)Nc1cc(OC)ccc1OC.
What is the InChIKey of ethyl 3-[(2,5-dimethoxyphenyl)carbamothioyl-(furan-2-ylmethyl)amino]propanoate?
The InChIKey is FVTPOGZMXLNOGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O5S/c1-4-25-18(22)9-10-21(13-15-6-5-11-26-15)19(27)20-16-12-14(23-2)7-8-17(16)24-3/h5-8,11-12H,4,9-10,13H2,1-3H3,(H,20,27).
What are the key properties of ethyl 3-[(2,5-dimethoxyphenyl)carbamothioyl-(furan-2-ylmethyl)amino]propanoate?
ethyl 3-[(2,5-dimethoxyphenyl)carbamothioyl-(furan-2-ylmethyl)amino]propanoate has a molecular weight of 392.48 g/mol, XLogP of 3.45, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(2,5-dimethoxyphenyl)carbamothioyl-(furan-2-ylmethyl)amino]propanoate is sourced from PubChem (CID 3862055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).