2-(2-phenylethylcarbamothioylamino)-1,3-thiazole-4-carboxylic acid

C13H13N3O2S2 — CID 3001112

IUPAC2-(2-phenylethylcarbamothioylamino)-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1csc(NC(=S)NCCc2ccccc2)n1
InChIInChI=1S/C13H13N3O2S2/c17-11(18)10-8-20-13(15-10)16-12(19)14-7-6-9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H,17,18)(H2,14,15,16,19)
InChIKeyJSBCIURCEKCZMK-UHFFFAOYSA-N
MW307.40 g/mol
LogP2.37
Rot. Bonds5

About 2-(2-phenylethylcarbamothioylamino)-1,3-thiazole-4-carboxylic acid

2-(2-phenylethylcarbamothioylamino)-1,3-thiazole-4-carboxylic acid (PubChem CID 3001112) has the molecular formula C13H13N3O2S2 and a molecular weight of 307.40 g/mol. Its IUPAC name is 2-(2-phenylethylcarbamothioylamino)-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-(2-phenylethylcarbamothioylamino)-1,3-thiazole-4-carboxylic acid
PubChem CID3001112
Molecular FormulaC13H13N3O2S2
Molecular Weight307.40 g/mol
Exact Mass307.04
IUPAC Name2-(2-phenylethylcarbamothioylamino)-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1csc(NC(=S)NCCc2ccccc2)n1
InChIInChI=1S/C13H13N3O2S2/c17-11(18)10-8-20-13(15-10)16-12(19)14-7-6-9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H,17,18)(H2,14,15,16,19)
InChIKeyJSBCIURCEKCZMK-UHFFFAOYSA-N
XLogP2.37
TPSA74.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.40
LogP ≤ 52.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 2-(2-phenylethylcarbamothioylamino)-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-(2-phenylethylcarbamothioylamino)-1,3-thiazole-4-carboxylic acid (CID 3001112) is 2-(2-phenylethylcarbamothioylamino)-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-(2-phenylethylcarbamothioylamino)-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-(2-phenylethylcarbamothioylamino)-1,3-thiazole-4-carboxylic acid is O=C(O)c1csc(NC(=S)NCCc2ccccc2)n1.
What is the InChIKey of 2-(2-phenylethylcarbamothioylamino)-1,3-thiazole-4-carboxylic acid?
The InChIKey is JSBCIURCEKCZMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O2S2/c17-11(18)10-8-20-13(15-10)16-12(19)14-7-6-9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H,17,18)(H2,14,15,16,19).
What are the key properties of 2-(2-phenylethylcarbamothioylamino)-1,3-thiazole-4-carboxylic acid?
2-(2-phenylethylcarbamothioylamino)-1,3-thiazole-4-carboxylic acid has a molecular weight of 307.40 g/mol, XLogP of 2.37, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-phenylethylcarbamothioylamino)-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 3001112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).