1-(4-ethoxyphenyl)-3-(5-methyl-1H-pyrazol-3-yl)thiourea

C13H16N4OS — CID 935266

IUPAC1-(4-ethoxyphenyl)-3-(5-methyl-1H-pyrazol-3-yl)thiourea
SMILESCCOc1ccc(NC(=S)Nc2cc(C)[nH]n2)cc1
InChIInChI=1S/C13H16N4OS/c1-3-18-11-6-4-10(5-7-11)14-13(19)15-12-8-9(2)16-17-12/h4-8H,3H2,1-2H3,(H3,14,15,16,17,19)
InChIKeyYGFOEKOWSQLWCI-UHFFFAOYSA-N
MW276.37 g/mol
LogP2.93
Rot. Bonds4

About 1-(4-ethoxyphenyl)-3-(5-methyl-1H-pyrazol-3-yl)thiourea

1-(4-ethoxyphenyl)-3-(5-methyl-1H-pyrazol-3-yl)thiourea (PubChem CID 935266) has the molecular formula C13H16N4OS and a molecular weight of 276.37 g/mol. Its IUPAC name is 1-(4-ethoxyphenyl)-3-(5-methyl-1H-pyrazol-3-yl)thiourea.

Molecular Properties

Compound Name1-(4-ethoxyphenyl)-3-(5-methyl-1H-pyrazol-3-yl)thiourea
PubChem CID935266
Molecular FormulaC13H16N4OS
Molecular Weight276.37 g/mol
Exact Mass276.10
IUPAC Name1-(4-ethoxyphenyl)-3-(5-methyl-1H-pyrazol-3-yl)thiourea
SMILESCCOc1ccc(NC(=S)Nc2cc(C)[nH]n2)cc1
InChIInChI=1S/C13H16N4OS/c1-3-18-11-6-4-10(5-7-11)14-13(19)15-12-8-9(2)16-17-12/h4-8H,3H2,1-2H3,(H3,14,15,16,17,19)
InChIKeyYGFOEKOWSQLWCI-UHFFFAOYSA-N
XLogP2.93
TPSA61.97 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.37
LogP ≤ 52.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-(4-ethoxyphenyl)-3-(5-methyl-1H-pyrazol-3-yl)thiourea?
The IUPAC name of 1-(4-ethoxyphenyl)-3-(5-methyl-1H-pyrazol-3-yl)thiourea (CID 935266) is 1-(4-ethoxyphenyl)-3-(5-methyl-1H-pyrazol-3-yl)thiourea.
What is the SMILES notation for 1-(4-ethoxyphenyl)-3-(5-methyl-1H-pyrazol-3-yl)thiourea?
The canonical SMILES for 1-(4-ethoxyphenyl)-3-(5-methyl-1H-pyrazol-3-yl)thiourea is CCOc1ccc(NC(=S)Nc2cc(C)[nH]n2)cc1.
What is the InChIKey of 1-(4-ethoxyphenyl)-3-(5-methyl-1H-pyrazol-3-yl)thiourea?
The InChIKey is YGFOEKOWSQLWCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4OS/c1-3-18-11-6-4-10(5-7-11)14-13(19)15-12-8-9(2)16-17-12/h4-8H,3H2,1-2H3,(H3,14,15,16,17,19).
What are the key properties of 1-(4-ethoxyphenyl)-3-(5-methyl-1H-pyrazol-3-yl)thiourea?
1-(4-ethoxyphenyl)-3-(5-methyl-1H-pyrazol-3-yl)thiourea has a molecular weight of 276.37 g/mol, XLogP of 2.93, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethoxyphenyl)-3-(5-methyl-1H-pyrazol-3-yl)thiourea is sourced from PubChem (CID 935266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).