ethyl N-carbamothioyl-N-(1H-pyrazol-5-yl)carbamate

C7H10N4O2S — CID 87328098

IUPACethyl N-carbamothioyl-N-(1H-pyrazol-5-yl)carbamate
SMILESCCOC(=O)N(C(N)=S)c1ccn[nH]1
InChIInChI=1S/C7H10N4O2S/c1-2-13-7(12)11(6(8)14)5-3-4-9-10-5/h3-4H,2H2,1H3,(H2,8,14)(H,9,10)
InChIKeyHTFCQVBIQQBYGU-UHFFFAOYSA-N
MW214.25 g/mol
LogP0.62
Rot. Bonds2

About ethyl N-carbamothioyl-N-(1H-pyrazol-5-yl)carbamate

ethyl N-carbamothioyl-N-(1H-pyrazol-5-yl)carbamate (PubChem CID 87328098) has the molecular formula C7H10N4O2S and a molecular weight of 214.25 g/mol. Its IUPAC name is ethyl N-carbamothioyl-N-(1H-pyrazol-5-yl)carbamate.

Molecular Properties

Compound Nameethyl N-carbamothioyl-N-(1H-pyrazol-5-yl)carbamate
PubChem CID87328098
Molecular FormulaC7H10N4O2S
Molecular Weight214.25 g/mol
Exact Mass214.05
IUPAC Nameethyl N-carbamothioyl-N-(1H-pyrazol-5-yl)carbamate
SMILESCCOC(=O)N(C(N)=S)c1ccn[nH]1
InChIInChI=1S/C7H10N4O2S/c1-2-13-7(12)11(6(8)14)5-3-4-9-10-5/h3-4H,2H2,1H3,(H2,8,14)(H,9,10)
InChIKeyHTFCQVBIQQBYGU-UHFFFAOYSA-N
XLogP0.62
TPSA84.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.25
LogP ≤ 50.62
H-Bond Donors ≤ 52
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 ethyl N-carbamothioyl-N-(1H-pyrazol-5-yl)carbamate?
The IUPAC name of ethyl N-carbamothioyl-N-(1H-pyrazol-5-yl)carbamate (CID 87328098) is ethyl N-carbamothioyl-N-(1H-pyrazol-5-yl)carbamate.
What is the SMILES notation for ethyl N-carbamothioyl-N-(1H-pyrazol-5-yl)carbamate?
The canonical SMILES for ethyl N-carbamothioyl-N-(1H-pyrazol-5-yl)carbamate is CCOC(=O)N(C(N)=S)c1ccn[nH]1.
What is the InChIKey of ethyl N-carbamothioyl-N-(1H-pyrazol-5-yl)carbamate?
The InChIKey is HTFCQVBIQQBYGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N4O2S/c1-2-13-7(12)11(6(8)14)5-3-4-9-10-5/h3-4H,2H2,1H3,(H2,8,14)(H,9,10).
What are the key properties of ethyl N-carbamothioyl-N-(1H-pyrazol-5-yl)carbamate?
ethyl N-carbamothioyl-N-(1H-pyrazol-5-yl)carbamate has a molecular weight of 214.25 g/mol, XLogP of 0.62, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-carbamothioyl-N-(1H-pyrazol-5-yl)carbamate is sourced from PubChem (CID 87328098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).