ethyl 3-[benzhydrylcarbamothioyl(furan-2-ylmethyl)amino]propanoate

C24H26N2O3S — CID 5003649

IUPACethyl 3-[benzhydrylcarbamothioyl(furan-2-ylmethyl)amino]propanoate
SMILESCCOC(=O)CCN(Cc1ccco1)C(=S)NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C24H26N2O3S/c1-2-28-22(27)15-16-26(18-21-14-9-17-29-21)24(30)25-23(19-10-5-3-6-11-19)20-12-7-4-8-13-20/h3-14,17,23H,2,15-16,18H2,1H3,(H,25,30)
InChIKeyLBIYVHKBPXYGTP-UHFFFAOYSA-N
MW422.55 g/mol
LogP4.70
Rot. Bonds9

About ethyl 3-[benzhydrylcarbamothioyl(furan-2-ylmethyl)amino]propanoate

ethyl 3-[benzhydrylcarbamothioyl(furan-2-ylmethyl)amino]propanoate (PubChem CID 5003649) has the molecular formula C24H26N2O3S and a molecular weight of 422.55 g/mol. Its IUPAC name is ethyl 3-[benzhydrylcarbamothioyl(furan-2-ylmethyl)amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[benzhydrylcarbamothioyl(furan-2-ylmethyl)amino]propanoate
PubChem CID5003649
Molecular FormulaC24H26N2O3S
Molecular Weight422.55 g/mol
Exact Mass422.17
IUPAC Nameethyl 3-[benzhydrylcarbamothioyl(furan-2-ylmethyl)amino]propanoate
SMILESCCOC(=O)CCN(Cc1ccco1)C(=S)NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C24H26N2O3S/c1-2-28-22(27)15-16-26(18-21-14-9-17-29-21)24(30)25-23(19-10-5-3-6-11-19)20-12-7-4-8-13-20/h3-14,17,23H,2,15-16,18H2,1H3,(H,25,30)
InChIKeyLBIYVHKBPXYGTP-UHFFFAOYSA-N
XLogP4.70
TPSA54.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.55
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[ethoxycarbonyl(furan-2-ylmethyl)amino]propanoic acid;ethyl 3-[ethoxycarbonyl(furan-2-ylmethyl)amino]propanoate
CID 162128156
ethyl 3-[furan-2-ylmethyl-[(4-methoxybenzoyl)carbamothioyl]amino]propanoate
CID 3858861
ethyl 3-[(2,5-dimethoxyphenyl)carbamothioyl-(furan-2-ylmethyl)amino]propanoate
CID 3862055
ethyl 3-[(3-cyanophenyl)carbamothioyl-(furan-2-ylmethyl)amino]propanoate
CID 3780932
N-benzhydryl-2-[furan-2-ylmethyl(methyl)amino]acetamide
CID 9333528
ethyl 4-[[2-[furan-2-ylmethyl(2-phenylethyl)amino]-2-oxoethyl]-propan-2-ylamino]-4-oxobutanoate
CID 3661314
ethyl 4-[butan-2-yl-[2-[furan-2-ylmethyl(2-phenylethyl)amino]-2-oxoethyl]amino]-4-oxobutanoate
CID 4593818
3-[furan-2-ylmethyl(pentanoyl)amino]propanoic acid
CID 82323491
hydrazinyl 3-[furan-2-ylmethyl(methyl)amino]propanoate
CID 66338395
3-[ethyl-[ethyl(furan-2-ylmethyl)carbamoyl]amino]propanoic acid
CID 61420879
ethyl 3-[furan-2-ylmethyl-[5-[(2,4,6-trimethylphenyl)methyl]furan-2-carbonyl]amino]propanoate
CID 21046483
N-benzhydryl-2-(furan-2-ylmethylamino)acetamide
CID 1459234

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[benzhydrylcarbamothioyl(furan-2-ylmethyl)amino]propanoate?
The IUPAC name of ethyl 3-[benzhydrylcarbamothioyl(furan-2-ylmethyl)amino]propanoate (CID 5003649) is ethyl 3-[benzhydrylcarbamothioyl(furan-2-ylmethyl)amino]propanoate.
What is the SMILES notation for ethyl 3-[benzhydrylcarbamothioyl(furan-2-ylmethyl)amino]propanoate?
The canonical SMILES for ethyl 3-[benzhydrylcarbamothioyl(furan-2-ylmethyl)amino]propanoate is CCOC(=O)CCN(Cc1ccco1)C(=S)NC(c1ccccc1)c1ccccc1.
What is the InChIKey of ethyl 3-[benzhydrylcarbamothioyl(furan-2-ylmethyl)amino]propanoate?
The InChIKey is LBIYVHKBPXYGTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O3S/c1-2-28-22(27)15-16-26(18-21-14-9-17-29-21)24(30)25-23(19-10-5-3-6-11-19)20-12-7-4-8-13-20/h3-14,17,23H,2,15-16,18H2,1H3,(H,25,30).
What are the key properties of ethyl 3-[benzhydrylcarbamothioyl(furan-2-ylmethyl)amino]propanoate?
ethyl 3-[benzhydrylcarbamothioyl(furan-2-ylmethyl)amino]propanoate has a molecular weight of 422.55 g/mol, XLogP of 4.70, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[benzhydrylcarbamothioyl(furan-2-ylmethyl)amino]propanoate is sourced from PubChem (CID 5003649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).