ethyl N-(1H-pyrrole-2-carbothioyl)carbamate

C8H10N2O2S — CID 738701

IUPACethyl N-(1H-pyrrole-2-carbothioyl)carbamate
SMILESCCOC(=O)NC(=S)c1ccc[nH]1
InChIInChI=1S/C8H10N2O2S/c1-2-12-8(11)10-7(13)6-4-3-5-9-6/h3-5,9H,2H2,1H3,(H,10,11,13)
InChIKeyYBGZZCBTDSZIHP-UHFFFAOYSA-N
MW198.25 g/mol
LogP1.44
Rot. Bonds2

About ethyl N-(1H-pyrrole-2-carbothioyl)carbamate

ethyl N-(1H-pyrrole-2-carbothioyl)carbamate (PubChem CID 738701) has the molecular formula C8H10N2O2S and a molecular weight of 198.25 g/mol. Its IUPAC name is ethyl N-(1H-pyrrole-2-carbothioyl)carbamate.

Molecular Properties

Compound Nameethyl N-(1H-pyrrole-2-carbothioyl)carbamate
PubChem CID738701
Molecular FormulaC8H10N2O2S
Molecular Weight198.25 g/mol
Exact Mass198.05
IUPAC Nameethyl N-(1H-pyrrole-2-carbothioyl)carbamate
SMILESCCOC(=O)NC(=S)c1ccc[nH]1
InChIInChI=1S/C8H10N2O2S/c1-2-12-8(11)10-7(13)6-4-3-5-9-6/h3-5,9H,2H2,1H3,(H,10,11,13)
InChIKeyYBGZZCBTDSZIHP-UHFFFAOYSA-N
XLogP1.44
TPSA54.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.25
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(1H-pyrrole-2-carbothioyl)carbamate?
The IUPAC name of ethyl N-(1H-pyrrole-2-carbothioyl)carbamate (CID 738701) is ethyl N-(1H-pyrrole-2-carbothioyl)carbamate.
What is the SMILES notation for ethyl N-(1H-pyrrole-2-carbothioyl)carbamate?
The canonical SMILES for ethyl N-(1H-pyrrole-2-carbothioyl)carbamate is CCOC(=O)NC(=S)c1ccc[nH]1.
What is the InChIKey of ethyl N-(1H-pyrrole-2-carbothioyl)carbamate?
The InChIKey is YBGZZCBTDSZIHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O2S/c1-2-12-8(11)10-7(13)6-4-3-5-9-6/h3-5,9H,2H2,1H3,(H,10,11,13).
What are the key properties of ethyl N-(1H-pyrrole-2-carbothioyl)carbamate?
ethyl N-(1H-pyrrole-2-carbothioyl)carbamate has a molecular weight of 198.25 g/mol, XLogP of 1.44, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-(1H-pyrrole-2-carbothioyl)carbamate is sourced from PubChem (CID 738701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).