1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-ethylthiourea

C14H18N4OS — CID 754098

IUPAC1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-ethylthiourea
SMILESCCNC(=S)Nc1c(C)n(C)n(-c2ccccc2)c1=O
InChIInChI=1S/C14H18N4OS/c1-4-15-14(20)16-12-10(2)17(3)18(13(12)19)11-8-6-5-7-9-11/h5-9H,4H2,1-3H3,(H2,15,16,20)
InChIKeyPHOKXAUOZZNRJI-UHFFFAOYSA-N
MW290.39 g/mol
LogP1.79
Rot. Bonds3

About 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-ethylthiourea

1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-ethylthiourea (PubChem CID 754098) has the molecular formula C14H18N4OS and a molecular weight of 290.39 g/mol. Its IUPAC name is 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-ethylthiourea.

Molecular Properties

Compound Name1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-ethylthiourea
PubChem CID754098
Molecular FormulaC14H18N4OS
Molecular Weight290.39 g/mol
Exact Mass290.12
IUPAC Name1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-ethylthiourea
SMILESCCNC(=S)Nc1c(C)n(C)n(-c2ccccc2)c1=O
InChIInChI=1S/C14H18N4OS/c1-4-15-14(20)16-12-10(2)17(3)18(13(12)19)11-8-6-5-7-9-11/h5-9H,4H2,1-3H3,(H2,15,16,20)
InChIKeyPHOKXAUOZZNRJI-UHFFFAOYSA-N
XLogP1.79
TPSA50.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.39
LogP ≤ 51.79
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 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-ethylthiourea?
The IUPAC name of 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-ethylthiourea (CID 754098) is 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-ethylthiourea.
What is the SMILES notation for 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-ethylthiourea?
The canonical SMILES for 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-ethylthiourea is CCNC(=S)Nc1c(C)n(C)n(-c2ccccc2)c1=O.
What is the InChIKey of 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-ethylthiourea?
The InChIKey is PHOKXAUOZZNRJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4OS/c1-4-15-14(20)16-12-10(2)17(3)18(13(12)19)11-8-6-5-7-9-11/h5-9H,4H2,1-3H3,(H2,15,16,20).
What are the key properties of 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-ethylthiourea?
1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-ethylthiourea has a molecular weight of 290.39 g/mol, XLogP of 1.79, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-ethylthiourea is sourced from PubChem (CID 754098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).