ethyl 4-(1,3-thiazol-2-ylcarbamothioylamino)benzoate

C13H13N3O2S2 — CID 5034257

IUPACethyl 4-(1,3-thiazol-2-ylcarbamothioylamino)benzoate
SMILESCCOC(=O)c1ccc(NC(=S)Nc2nccs2)cc1
InChIInChI=1S/C13H13N3O2S2/c1-2-18-11(17)9-3-5-10(6-4-9)15-12(19)16-13-14-7-8-20-13/h3-8H,2H2,1H3,(H2,14,15,16,19)
InChIKeyBFDKIWQHBGTUNZ-UHFFFAOYSA-N
MW307.40 g/mol
LogP3.13
Rot. Bonds4

About ethyl 4-(1,3-thiazol-2-ylcarbamothioylamino)benzoate

ethyl 4-(1,3-thiazol-2-ylcarbamothioylamino)benzoate (PubChem CID 5034257) has the molecular formula C13H13N3O2S2 and a molecular weight of 307.40 g/mol. Its IUPAC name is ethyl 4-(1,3-thiazol-2-ylcarbamothioylamino)benzoate.

Molecular Properties

Compound Nameethyl 4-(1,3-thiazol-2-ylcarbamothioylamino)benzoate
PubChem CID5034257
Molecular FormulaC13H13N3O2S2
Molecular Weight307.40 g/mol
Exact Mass307.04
IUPAC Nameethyl 4-(1,3-thiazol-2-ylcarbamothioylamino)benzoate
SMILESCCOC(=O)c1ccc(NC(=S)Nc2nccs2)cc1
InChIInChI=1S/C13H13N3O2S2/c1-2-18-11(17)9-3-5-10(6-4-9)15-12(19)16-13-14-7-8-20-13/h3-8H,2H2,1H3,(H2,14,15,16,19)
InChIKeyBFDKIWQHBGTUNZ-UHFFFAOYSA-N
XLogP3.13
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.40
LogP ≤ 53.13
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 4-(1,3-thiazol-2-ylcarbamothioylamino)benzoate?
The IUPAC name of ethyl 4-(1,3-thiazol-2-ylcarbamothioylamino)benzoate (CID 5034257) is ethyl 4-(1,3-thiazol-2-ylcarbamothioylamino)benzoate.
What is the SMILES notation for ethyl 4-(1,3-thiazol-2-ylcarbamothioylamino)benzoate?
The canonical SMILES for ethyl 4-(1,3-thiazol-2-ylcarbamothioylamino)benzoate is CCOC(=O)c1ccc(NC(=S)Nc2nccs2)cc1.
What is the InChIKey of ethyl 4-(1,3-thiazol-2-ylcarbamothioylamino)benzoate?
The InChIKey is BFDKIWQHBGTUNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O2S2/c1-2-18-11(17)9-3-5-10(6-4-9)15-12(19)16-13-14-7-8-20-13/h3-8H,2H2,1H3,(H2,14,15,16,19).
What are the key properties of ethyl 4-(1,3-thiazol-2-ylcarbamothioylamino)benzoate?
ethyl 4-(1,3-thiazol-2-ylcarbamothioylamino)benzoate has a molecular weight of 307.40 g/mol, XLogP of 3.13, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(1,3-thiazol-2-ylcarbamothioylamino)benzoate is sourced from PubChem (CID 5034257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).