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

C9H14N4O2S — CID 23569334

IUPACethyl N-[(4-ethyl-1H-pyrazol-5-yl)carbamothioyl]carbamate
SMILESCCOC(=O)NC(=S)Nc1[nH]ncc1CC
InChIInChI=1S/C9H14N4O2S/c1-3-6-5-10-13-7(6)11-8(16)12-9(14)15-4-2/h5H,3-4H2,1-2H3,(H3,10,11,12,13,14,16)
InChIKeyBTAVWPFXOLCLMG-UHFFFAOYSA-N
MW242.30 g/mol
LogP1.41
Rot. Bonds3

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

ethyl N-[(4-ethyl-1H-pyrazol-5-yl)carbamothioyl]carbamate (PubChem CID 23569334) has the molecular formula C9H14N4O2S and a molecular weight of 242.30 g/mol. Its IUPAC name is ethyl N-[(4-ethyl-1H-pyrazol-5-yl)carbamothioyl]carbamate.

Molecular Properties

Compound Nameethyl N-[(4-ethyl-1H-pyrazol-5-yl)carbamothioyl]carbamate
PubChem CID23569334
Molecular FormulaC9H14N4O2S
Molecular Weight242.30 g/mol
Exact Mass242.08
IUPAC Nameethyl N-[(4-ethyl-1H-pyrazol-5-yl)carbamothioyl]carbamate
SMILESCCOC(=O)NC(=S)Nc1[nH]ncc1CC
InChIInChI=1S/C9H14N4O2S/c1-3-6-5-10-13-7(6)11-8(16)12-9(14)15-4-2/h5H,3-4H2,1-2H3,(H3,10,11,12,13,14,16)
InChIKeyBTAVWPFXOLCLMG-UHFFFAOYSA-N
XLogP1.41
TPSA79.04 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.30
LogP ≤ 51.41
H-Bond Donors ≤ 53
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-[(4-ethyl-1H-pyrazol-5-yl)carbamothioyl]carbamate?
The IUPAC name of ethyl N-[(4-ethyl-1H-pyrazol-5-yl)carbamothioyl]carbamate (CID 23569334) is ethyl N-[(4-ethyl-1H-pyrazol-5-yl)carbamothioyl]carbamate.
What is the SMILES notation for ethyl N-[(4-ethyl-1H-pyrazol-5-yl)carbamothioyl]carbamate?
The canonical SMILES for ethyl N-[(4-ethyl-1H-pyrazol-5-yl)carbamothioyl]carbamate is CCOC(=O)NC(=S)Nc1[nH]ncc1CC.
What is the InChIKey of ethyl N-[(4-ethyl-1H-pyrazol-5-yl)carbamothioyl]carbamate?
The InChIKey is BTAVWPFXOLCLMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4O2S/c1-3-6-5-10-13-7(6)11-8(16)12-9(14)15-4-2/h5H,3-4H2,1-2H3,(H3,10,11,12,13,14,16).
What are the key properties of ethyl N-[(4-ethyl-1H-pyrazol-5-yl)carbamothioyl]carbamate?
ethyl N-[(4-ethyl-1H-pyrazol-5-yl)carbamothioyl]carbamate has a molecular weight of 242.30 g/mol, XLogP of 1.41, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[(4-ethyl-1H-pyrazol-5-yl)carbamothioyl]carbamate is sourced from PubChem (CID 23569334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).