ethyl 2-(2-phenylethylcarbamothioylamino)-1,3-thiazole-4-carboxylate

C15H17N3O2S2 — CID 3001113

IUPACethyl 2-(2-phenylethylcarbamothioylamino)-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(NC(=S)NCCc2ccccc2)n1
InChIInChI=1S/C15H17N3O2S2/c1-2-20-13(19)12-10-22-15(17-12)18-14(21)16-9-8-11-6-4-3-5-7-11/h3-7,10H,2,8-9H2,1H3,(H2,16,17,18,21)
InChIKeyGRNPPPWDQOYTKD-UHFFFAOYSA-N
MW335.45 g/mol
LogP2.85
Rot. Bonds6

About ethyl 2-(2-phenylethylcarbamothioylamino)-1,3-thiazole-4-carboxylate

ethyl 2-(2-phenylethylcarbamothioylamino)-1,3-thiazole-4-carboxylate (PubChem CID 3001113) has the molecular formula C15H17N3O2S2 and a molecular weight of 335.45 g/mol. Its IUPAC name is ethyl 2-(2-phenylethylcarbamothioylamino)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-(2-phenylethylcarbamothioylamino)-1,3-thiazole-4-carboxylate
PubChem CID3001113
Molecular FormulaC15H17N3O2S2
Molecular Weight335.45 g/mol
Exact Mass335.08
IUPAC Nameethyl 2-(2-phenylethylcarbamothioylamino)-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(NC(=S)NCCc2ccccc2)n1
InChIInChI=1S/C15H17N3O2S2/c1-2-20-13(19)12-10-22-15(17-12)18-14(21)16-9-8-11-6-4-3-5-7-11/h3-7,10H,2,8-9H2,1H3,(H2,16,17,18,21)
InChIKeyGRNPPPWDQOYTKD-UHFFFAOYSA-N
XLogP2.85
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 52.85
H-Bond Donors ≤ 52
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 2-(2-phenylethylcarbamothioylamino)-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-(2-phenylethylcarbamothioylamino)-1,3-thiazole-4-carboxylate (CID 3001113) is ethyl 2-(2-phenylethylcarbamothioylamino)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-(2-phenylethylcarbamothioylamino)-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-(2-phenylethylcarbamothioylamino)-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc(NC(=S)NCCc2ccccc2)n1.
What is the InChIKey of ethyl 2-(2-phenylethylcarbamothioylamino)-1,3-thiazole-4-carboxylate?
The InChIKey is GRNPPPWDQOYTKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O2S2/c1-2-20-13(19)12-10-22-15(17-12)18-14(21)16-9-8-11-6-4-3-5-7-11/h3-7,10H,2,8-9H2,1H3,(H2,16,17,18,21).
What are the key properties of ethyl 2-(2-phenylethylcarbamothioylamino)-1,3-thiazole-4-carboxylate?
ethyl 2-(2-phenylethylcarbamothioylamino)-1,3-thiazole-4-carboxylate has a molecular weight of 335.45 g/mol, XLogP of 2.85, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-phenylethylcarbamothioylamino)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 3001113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).