ethyl N-[(4-benzylphenyl)carbamothioyl]-N-ethoxycarbonylcarbamate

C20H22N2O4S — CID 139993914

IUPACethyl N-[(4-benzylphenyl)carbamothioyl]-N-ethoxycarbonylcarbamate
SMILESCCOC(=O)N(C(=O)OCC)C(=S)Nc1ccc(Cc2ccccc2)cc1
InChIInChI=1S/C20H22N2O4S/c1-3-25-19(23)22(20(24)26-4-2)18(27)21-17-12-10-16(11-13-17)14-15-8-6-5-7-9-15/h5-13H,3-4,14H2,1-2H3,(H,21,27)
InChIKeyGBZRCUNIASLZIN-UHFFFAOYSA-N
MW386.47 g/mol
LogP4.59
Rot. Bonds5

About ethyl N-[(4-benzylphenyl)carbamothioyl]-N-ethoxycarbonylcarbamate

ethyl N-[(4-benzylphenyl)carbamothioyl]-N-ethoxycarbonylcarbamate (PubChem CID 139993914) has the molecular formula C20H22N2O4S and a molecular weight of 386.47 g/mol. Its IUPAC name is ethyl N-[(4-benzylphenyl)carbamothioyl]-N-ethoxycarbonylcarbamate.

Molecular Properties

Compound Nameethyl N-[(4-benzylphenyl)carbamothioyl]-N-ethoxycarbonylcarbamate
PubChem CID139993914
Molecular FormulaC20H22N2O4S
Molecular Weight386.47 g/mol
Exact Mass386.13
IUPAC Nameethyl N-[(4-benzylphenyl)carbamothioyl]-N-ethoxycarbonylcarbamate
SMILESCCOC(=O)N(C(=O)OCC)C(=S)Nc1ccc(Cc2ccccc2)cc1
InChIInChI=1S/C20H22N2O4S/c1-3-25-19(23)22(20(24)26-4-2)18(27)21-17-12-10-16(11-13-17)14-15-8-6-5-7-9-15/h5-13H,3-4,14H2,1-2H3,(H,21,27)
InChIKeyGBZRCUNIASLZIN-UHFFFAOYSA-N
XLogP4.59
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.47
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[(4-benzylphenyl)carbamothioyl]-N-ethoxycarbonylcarbamate?
The IUPAC name of ethyl N-[(4-benzylphenyl)carbamothioyl]-N-ethoxycarbonylcarbamate (CID 139993914) is ethyl N-[(4-benzylphenyl)carbamothioyl]-N-ethoxycarbonylcarbamate.
What is the SMILES notation for ethyl N-[(4-benzylphenyl)carbamothioyl]-N-ethoxycarbonylcarbamate?
The canonical SMILES for ethyl N-[(4-benzylphenyl)carbamothioyl]-N-ethoxycarbonylcarbamate is CCOC(=O)N(C(=O)OCC)C(=S)Nc1ccc(Cc2ccccc2)cc1.
What is the InChIKey of ethyl N-[(4-benzylphenyl)carbamothioyl]-N-ethoxycarbonylcarbamate?
The InChIKey is GBZRCUNIASLZIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O4S/c1-3-25-19(23)22(20(24)26-4-2)18(27)21-17-12-10-16(11-13-17)14-15-8-6-5-7-9-15/h5-13H,3-4,14H2,1-2H3,(H,21,27).
What are the key properties of ethyl N-[(4-benzylphenyl)carbamothioyl]-N-ethoxycarbonylcarbamate?
ethyl N-[(4-benzylphenyl)carbamothioyl]-N-ethoxycarbonylcarbamate has a molecular weight of 386.47 g/mol, XLogP of 4.59, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[(4-benzylphenyl)carbamothioyl]-N-ethoxycarbonylcarbamate is sourced from PubChem (CID 139993914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).