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

C13H14N4O2S — CID 13465951

IUPACethyl N-[(4-phenyl-1H-pyrazol-5-yl)carbamothioyl]carbamate
SMILESCCOC(=O)NC(=S)Nc1[nH]ncc1-c1ccccc1
InChIInChI=1S/C13H14N4O2S/c1-2-19-13(18)16-12(20)15-11-10(8-14-17-11)9-6-4-3-5-7-9/h3-8H,2H2,1H3,(H3,14,15,16,17,18,20)
InChIKeyNXHHAIKRQPSABY-UHFFFAOYSA-N
MW290.35 g/mol
LogP2.52
Rot. Bonds3

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

ethyl N-[(4-phenyl-1H-pyrazol-5-yl)carbamothioyl]carbamate (PubChem CID 13465951) has the molecular formula C13H14N4O2S and a molecular weight of 290.35 g/mol. Its IUPAC name is ethyl N-[(4-phenyl-1H-pyrazol-5-yl)carbamothioyl]carbamate.

Molecular Properties

Compound Nameethyl N-[(4-phenyl-1H-pyrazol-5-yl)carbamothioyl]carbamate
PubChem CID13465951
Molecular FormulaC13H14N4O2S
Molecular Weight290.35 g/mol
Exact Mass290.08
IUPAC Nameethyl N-[(4-phenyl-1H-pyrazol-5-yl)carbamothioyl]carbamate
SMILESCCOC(=O)NC(=S)Nc1[nH]ncc1-c1ccccc1
InChIInChI=1S/C13H14N4O2S/c1-2-19-13(18)16-12(20)15-11-10(8-14-17-11)9-6-4-3-5-7-9/h3-8H,2H2,1H3,(H3,14,15,16,17,18,20)
InChIKeyNXHHAIKRQPSABY-UHFFFAOYSA-N
XLogP2.52
TPSA79.04 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.35
LogP ≤ 52.52
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-phenyl-1H-pyrazol-5-yl)carbamothioyl]carbamate?
The IUPAC name of ethyl N-[(4-phenyl-1H-pyrazol-5-yl)carbamothioyl]carbamate (CID 13465951) is ethyl N-[(4-phenyl-1H-pyrazol-5-yl)carbamothioyl]carbamate.
What is the SMILES notation for ethyl N-[(4-phenyl-1H-pyrazol-5-yl)carbamothioyl]carbamate?
The canonical SMILES for ethyl N-[(4-phenyl-1H-pyrazol-5-yl)carbamothioyl]carbamate is CCOC(=O)NC(=S)Nc1[nH]ncc1-c1ccccc1.
What is the InChIKey of ethyl N-[(4-phenyl-1H-pyrazol-5-yl)carbamothioyl]carbamate?
The InChIKey is NXHHAIKRQPSABY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O2S/c1-2-19-13(18)16-12(20)15-11-10(8-14-17-11)9-6-4-3-5-7-9/h3-8H,2H2,1H3,(H3,14,15,16,17,18,20).
What are the key properties of ethyl N-[(4-phenyl-1H-pyrazol-5-yl)carbamothioyl]carbamate?
ethyl N-[(4-phenyl-1H-pyrazol-5-yl)carbamothioyl]carbamate has a molecular weight of 290.35 g/mol, XLogP of 2.52, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[(4-phenyl-1H-pyrazol-5-yl)carbamothioyl]carbamate is sourced from PubChem (CID 13465951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).