ethyl N-[(4-cyano-1H-pyrazol-5-yl)carbamothioyl]carbamate

C8H9N5O2S — CID 14515782

IUPACethyl N-[(4-cyano-1H-pyrazol-5-yl)carbamothioyl]carbamate
SMILESCCOC(=O)NC(=S)Nc1[nH]ncc1C#N
InChIInChI=1S/C8H9N5O2S/c1-2-15-8(14)12-7(16)11-6-5(3-9)4-10-13-6/h4H,2H2,1H3,(H3,10,11,12,13,14,16)
InChIKeyVTLMNDKXTDPVQM-UHFFFAOYSA-N
MW239.26 g/mol
LogP0.72
Rot. Bonds2

About ethyl N-[(4-cyano-1H-pyrazol-5-yl)carbamothioyl]carbamate

ethyl N-[(4-cyano-1H-pyrazol-5-yl)carbamothioyl]carbamate (PubChem CID 14515782) has the molecular formula C8H9N5O2S and a molecular weight of 239.26 g/mol. Its IUPAC name is ethyl N-[(4-cyano-1H-pyrazol-5-yl)carbamothioyl]carbamate.

Molecular Properties

Compound Nameethyl N-[(4-cyano-1H-pyrazol-5-yl)carbamothioyl]carbamate
PubChem CID14515782
Molecular FormulaC8H9N5O2S
Molecular Weight239.26 g/mol
Exact Mass239.05
IUPAC Nameethyl N-[(4-cyano-1H-pyrazol-5-yl)carbamothioyl]carbamate
SMILESCCOC(=O)NC(=S)Nc1[nH]ncc1C#N
InChIInChI=1S/C8H9N5O2S/c1-2-15-8(14)12-7(16)11-6-5(3-9)4-10-13-6/h4H,2H2,1H3,(H3,10,11,12,13,14,16)
InChIKeyVTLMNDKXTDPVQM-UHFFFAOYSA-N
XLogP0.72
TPSA102.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.26
LogP ≤ 50.72
H-Bond Donors ≤ 53
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-[(4-cyano-1H-pyrazol-5-yl)carbamothioyl]carbamate?
The IUPAC name of ethyl N-[(4-cyano-1H-pyrazol-5-yl)carbamothioyl]carbamate (CID 14515782) is ethyl N-[(4-cyano-1H-pyrazol-5-yl)carbamothioyl]carbamate.
What is the SMILES notation for ethyl N-[(4-cyano-1H-pyrazol-5-yl)carbamothioyl]carbamate?
The canonical SMILES for ethyl N-[(4-cyano-1H-pyrazol-5-yl)carbamothioyl]carbamate is CCOC(=O)NC(=S)Nc1[nH]ncc1C#N.
What is the InChIKey of ethyl N-[(4-cyano-1H-pyrazol-5-yl)carbamothioyl]carbamate?
The InChIKey is VTLMNDKXTDPVQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N5O2S/c1-2-15-8(14)12-7(16)11-6-5(3-9)4-10-13-6/h4H,2H2,1H3,(H3,10,11,12,13,14,16).
What are the key properties of ethyl N-[(4-cyano-1H-pyrazol-5-yl)carbamothioyl]carbamate?
ethyl N-[(4-cyano-1H-pyrazol-5-yl)carbamothioyl]carbamate has a molecular weight of 239.26 g/mol, XLogP of 0.72, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[(4-cyano-1H-pyrazol-5-yl)carbamothioyl]carbamate is sourced from PubChem (CID 14515782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).