ethyl 2-[benzyl-[(4-methoxybenzoyl)carbamothioyl]amino]acetate

C20H22N2O4S — CID 3852659

IUPACethyl 2-[benzyl-[(4-methoxybenzoyl)carbamothioyl]amino]acetate
SMILESCCOC(=O)CN(Cc1ccccc1)C(=S)NC(=O)c1ccc(OC)cc1
InChIInChI=1S/C20H22N2O4S/c1-3-26-18(23)14-22(13-15-7-5-4-6-8-15)20(27)21-19(24)16-9-11-17(25-2)12-10-16/h4-12H,3,13-14H2,1-2H3,(H,21,24,27)
InChIKeyGPGIZMVZJOXVQL-UHFFFAOYSA-N
MW386.47 g/mol
LogP2.78
Rot. Bonds7

About ethyl 2-[benzyl-[(4-methoxybenzoyl)carbamothioyl]amino]acetate

ethyl 2-[benzyl-[(4-methoxybenzoyl)carbamothioyl]amino]acetate (PubChem CID 3852659) has the molecular formula C20H22N2O4S and a molecular weight of 386.47 g/mol. Its IUPAC name is ethyl 2-[benzyl-[(4-methoxybenzoyl)carbamothioyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[benzyl-[(4-methoxybenzoyl)carbamothioyl]amino]acetate
PubChem CID3852659
Molecular FormulaC20H22N2O4S
Molecular Weight386.47 g/mol
Exact Mass386.13
IUPAC Nameethyl 2-[benzyl-[(4-methoxybenzoyl)carbamothioyl]amino]acetate
SMILESCCOC(=O)CN(Cc1ccccc1)C(=S)NC(=O)c1ccc(OC)cc1
InChIInChI=1S/C20H22N2O4S/c1-3-26-18(23)14-22(13-15-7-5-4-6-8-15)20(27)21-19(24)16-9-11-17(25-2)12-10-16/h4-12H,3,13-14H2,1-2H3,(H,21,24,27)
InChIKeyGPGIZMVZJOXVQL-UHFFFAOYSA-N
XLogP2.78
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.47
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-[benzyl-[(4-pentoxybenzoyl)carbamothioyl]amino]propanoate
CID 43910832
ethyl 3-[benzyl-[(4-hexoxybenzoyl)carbamothioyl]amino]propanoate
CID 43910830
N-[bis[(4-methoxyphenyl)methyl]carbamothioyl]-4-chlorobenzamide
CID 87073657
N-(dipropylcarbamothioyl)-4-methoxybenzamide
CID 2223274
ethyl 3-[benzyl-[(3,4,5-trimethoxybenzoyl)carbamothioyl]amino]propanoate
CID 43910798
ethyl 3-[furan-2-ylmethyl-[(4-methoxybenzoyl)carbamothioyl]amino]propanoate
CID 3858861
ethyl 3-[benzyl-[[3-(2-phenoxyethoxy)benzoyl]carbamothioyl]amino]propanoate
CID 43910849
N-(dibenzylcarbamothioyl)-4-(dihydroxyamino)benzamide
CID 88968404
ethyl 2-[benzyl(phenoxycarbonyl)amino]acetate
CID 163811694
ethyl 3-[benzyl-[[3-bromo-4-(2-methoxyethoxy)benzoyl]carbamothioyl]amino]propanoate
CID 43910869
ethyl (E)-3-(dibenzylamino)-3-(4-methoxyphenyl)prop-2-enoate
CID 166069435
ethyl 4-[(4-methoxybenzoyl)carbamothioyl-(pyridin-4-ylmethyl)amino]benzoate
CID 22782395

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[benzyl-[(4-methoxybenzoyl)carbamothioyl]amino]acetate?
The IUPAC name of ethyl 2-[benzyl-[(4-methoxybenzoyl)carbamothioyl]amino]acetate (CID 3852659) is ethyl 2-[benzyl-[(4-methoxybenzoyl)carbamothioyl]amino]acetate.
What is the SMILES notation for ethyl 2-[benzyl-[(4-methoxybenzoyl)carbamothioyl]amino]acetate?
The canonical SMILES for ethyl 2-[benzyl-[(4-methoxybenzoyl)carbamothioyl]amino]acetate is CCOC(=O)CN(Cc1ccccc1)C(=S)NC(=O)c1ccc(OC)cc1.
What is the InChIKey of ethyl 2-[benzyl-[(4-methoxybenzoyl)carbamothioyl]amino]acetate?
The InChIKey is GPGIZMVZJOXVQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O4S/c1-3-26-18(23)14-22(13-15-7-5-4-6-8-15)20(27)21-19(24)16-9-11-17(25-2)12-10-16/h4-12H,3,13-14H2,1-2H3,(H,21,24,27).
What are the key properties of ethyl 2-[benzyl-[(4-methoxybenzoyl)carbamothioyl]amino]acetate?
ethyl 2-[benzyl-[(4-methoxybenzoyl)carbamothioyl]amino]acetate has a molecular weight of 386.47 g/mol, XLogP of 2.78, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[benzyl-[(4-methoxybenzoyl)carbamothioyl]amino]acetate is sourced from PubChem (CID 3852659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).