ethyl N-(1,3-thiazol-2-ylcarbamothioyl)carbamate

C7H9N3O2S2 — CID 11413596

IUPACethyl N-(1,3-thiazol-2-ylcarbamothioyl)carbamate
SMILESCCOC(=O)NC(=S)Nc1nccs1
InChIInChI=1S/C7H9N3O2S2/c1-2-12-7(11)10-5(13)9-6-8-3-4-14-6/h3-4H,2H2,1H3,(H2,8,9,10,11,13)
InChIKeySAWXOPRCFFDKPL-UHFFFAOYSA-N
MW231.30 g/mol
LogP1.59
Rot. Bonds2

About ethyl N-(1,3-thiazol-2-ylcarbamothioyl)carbamate

ethyl N-(1,3-thiazol-2-ylcarbamothioyl)carbamate (PubChem CID 11413596) has the molecular formula C7H9N3O2S2 and a molecular weight of 231.30 g/mol. Its IUPAC name is ethyl N-(1,3-thiazol-2-ylcarbamothioyl)carbamate.

Molecular Properties

Compound Nameethyl N-(1,3-thiazol-2-ylcarbamothioyl)carbamate
PubChem CID11413596
Molecular FormulaC7H9N3O2S2
Molecular Weight231.30 g/mol
Exact Mass231.01
IUPAC Nameethyl N-(1,3-thiazol-2-ylcarbamothioyl)carbamate
SMILESCCOC(=O)NC(=S)Nc1nccs1
InChIInChI=1S/C7H9N3O2S2/c1-2-12-7(11)10-5(13)9-6-8-3-4-14-6/h3-4H,2H2,1H3,(H2,8,9,10,11,13)
InChIKeySAWXOPRCFFDKPL-UHFFFAOYSA-N
XLogP1.59
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 51.59
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 N-(1,3-thiazol-2-ylcarbamothioyl)carbamate?
The IUPAC name of ethyl N-(1,3-thiazol-2-ylcarbamothioyl)carbamate (CID 11413596) is ethyl N-(1,3-thiazol-2-ylcarbamothioyl)carbamate.
What is the SMILES notation for ethyl N-(1,3-thiazol-2-ylcarbamothioyl)carbamate?
The canonical SMILES for ethyl N-(1,3-thiazol-2-ylcarbamothioyl)carbamate is CCOC(=O)NC(=S)Nc1nccs1.
What is the InChIKey of ethyl N-(1,3-thiazol-2-ylcarbamothioyl)carbamate?
The InChIKey is SAWXOPRCFFDKPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N3O2S2/c1-2-12-7(11)10-5(13)9-6-8-3-4-14-6/h3-4H,2H2,1H3,(H2,8,9,10,11,13).
What are the key properties of ethyl N-(1,3-thiazol-2-ylcarbamothioyl)carbamate?
ethyl N-(1,3-thiazol-2-ylcarbamothioyl)carbamate has a molecular weight of 231.30 g/mol, XLogP of 1.59, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-(1,3-thiazol-2-ylcarbamothioyl)carbamate is sourced from PubChem (CID 11413596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).