ethyl N-[(4-methylsulfonylphenyl)carbamothioyl]-N-phenylcarbamate

C17H18N2O4S2 — CID 87813803

IUPACethyl N-[(4-methylsulfonylphenyl)carbamothioyl]-N-phenylcarbamate
SMILESCCOC(=O)N(C(=S)Nc1ccc(S(C)(=O)=O)cc1)c1ccccc1
InChIInChI=1S/C17H18N2O4S2/c1-3-23-17(20)19(14-7-5-4-6-8-14)16(24)18-13-9-11-15(12-10-13)25(2,21)22/h4-12H,3H2,1-2H3,(H,18,24)
InChIKeyZSFUYCPJQWUQJT-UHFFFAOYSA-N
MW378.48 g/mol
LogP3.45
Rot. Bonds4

About ethyl N-[(4-methylsulfonylphenyl)carbamothioyl]-N-phenylcarbamate

ethyl N-[(4-methylsulfonylphenyl)carbamothioyl]-N-phenylcarbamate (PubChem CID 87813803) has the molecular formula C17H18N2O4S2 and a molecular weight of 378.48 g/mol. Its IUPAC name is ethyl N-[(4-methylsulfonylphenyl)carbamothioyl]-N-phenylcarbamate.

Molecular Properties

Compound Nameethyl N-[(4-methylsulfonylphenyl)carbamothioyl]-N-phenylcarbamate
PubChem CID87813803
Molecular FormulaC17H18N2O4S2
Molecular Weight378.48 g/mol
Exact Mass378.07
IUPAC Nameethyl N-[(4-methylsulfonylphenyl)carbamothioyl]-N-phenylcarbamate
SMILESCCOC(=O)N(C(=S)Nc1ccc(S(C)(=O)=O)cc1)c1ccccc1
InChIInChI=1S/C17H18N2O4S2/c1-3-23-17(20)19(14-7-5-4-6-8-14)16(24)18-13-9-11-15(12-10-13)25(2,21)22/h4-12H,3H2,1-2H3,(H,18,24)
InChIKeyZSFUYCPJQWUQJT-UHFFFAOYSA-N
XLogP3.45
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.48
LogP ≤ 53.45
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 N-[(4-benzylphenyl)carbamothioyl]-N-ethoxycarbonylcarbamate
CID 139993914
ethyl N-carbonochloridoyl-N-phenylcarbamate
CID 54098046
ethyl N-(2-aminoacetyl)-N-phenylcarbamate
CID 174322881
ethyl 3-[4-[methyl(phenyl)sulfamoyl]anilino]-3-oxopropanoate
CID 17097503
ethyl N-(4-acetamidophenyl)sulfonyl-N-methylcarbamate
CID 172776979
1-(4-methylsulfonylanilino)-3-phenylthiourea
CID 71897108
2-benzyl-1-(4-methylsulfonylphenyl)guanidine
CID 130567654
ethyl (Z)-3-amino-3-(4-methylsulfonylphenyl)-2-phenylprop-2-enoate
CID 142816161
(Z)-3-ethoxycarbonyl-4-(4-methylsulfonylphenyl)-4-phenylbut-3-enoic acid
CID 18975759
1-benzyl-1-phenyl-3-(4-sulfamoylphenyl)thiourea
CID 19678434
ethyl 4-[[2-(N-methylsulfonylanilino)acetyl]amino]benzoate
CID 1361162
(2R)-2-amino-N-(4-methylsulfonylphenyl)-2-phenylacetamide
CID 61148899

Frequently Asked Questions

What is the IUPAC name of ethyl N-[(4-methylsulfonylphenyl)carbamothioyl]-N-phenylcarbamate?
The IUPAC name of ethyl N-[(4-methylsulfonylphenyl)carbamothioyl]-N-phenylcarbamate (CID 87813803) is ethyl N-[(4-methylsulfonylphenyl)carbamothioyl]-N-phenylcarbamate.
What is the SMILES notation for ethyl N-[(4-methylsulfonylphenyl)carbamothioyl]-N-phenylcarbamate?
The canonical SMILES for ethyl N-[(4-methylsulfonylphenyl)carbamothioyl]-N-phenylcarbamate is CCOC(=O)N(C(=S)Nc1ccc(S(C)(=O)=O)cc1)c1ccccc1.
What is the InChIKey of ethyl N-[(4-methylsulfonylphenyl)carbamothioyl]-N-phenylcarbamate?
The InChIKey is ZSFUYCPJQWUQJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O4S2/c1-3-23-17(20)19(14-7-5-4-6-8-14)16(24)18-13-9-11-15(12-10-13)25(2,21)22/h4-12H,3H2,1-2H3,(H,18,24).
What are the key properties of ethyl N-[(4-methylsulfonylphenyl)carbamothioyl]-N-phenylcarbamate?
ethyl N-[(4-methylsulfonylphenyl)carbamothioyl]-N-phenylcarbamate has a molecular weight of 378.48 g/mol, XLogP of 3.45, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[(4-methylsulfonylphenyl)carbamothioyl]-N-phenylcarbamate is sourced from PubChem (CID 87813803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).