1-(2-ethoxyphenyl)-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea

C17H21F3N4OS — CID 19334203

IUPAC1-(2-ethoxyphenyl)-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea
SMILESCCOc1ccccc1NC(=S)NCCCn1nc(C(F)(F)F)cc1C
InChIInChI=1S/C17H21F3N4OS/c1-3-25-14-8-5-4-7-13(14)22-16(26)21-9-6-10-24-12(2)11-15(23-24)17(18,19)20/h4-5,7-8,11H,3,6,9-10H2,1-2H3,(H2,21,22,26)
InChIKeyZQZSWNGUQRFYSV-UHFFFAOYSA-N
MW386.44 g/mol
LogP3.99
Rot. Bonds7

About 1-(2-ethoxyphenyl)-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea

1-(2-ethoxyphenyl)-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea (PubChem CID 19334203) has the molecular formula C17H21F3N4OS and a molecular weight of 386.44 g/mol. Its IUPAC name is 1-(2-ethoxyphenyl)-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea.

Molecular Properties

Compound Name1-(2-ethoxyphenyl)-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea
PubChem CID19334203
Molecular FormulaC17H21F3N4OS
Molecular Weight386.44 g/mol
Exact Mass386.14
IUPAC Name1-(2-ethoxyphenyl)-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea
SMILESCCOc1ccccc1NC(=S)NCCCn1nc(C(F)(F)F)cc1C
InChIInChI=1S/C17H21F3N4OS/c1-3-25-14-8-5-4-7-13(14)22-16(26)21-9-6-10-24-12(2)11-15(23-24)17(18,19)20/h4-5,7-8,11H,3,6,9-10H2,1-2H3,(H2,21,22,26)
InChIKeyZQZSWNGUQRFYSV-UHFFFAOYSA-N
XLogP3.99
TPSA51.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.44
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-ethoxyphenyl)-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea?
The IUPAC name of 1-(2-ethoxyphenyl)-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea (CID 19334203) is 1-(2-ethoxyphenyl)-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea.
What is the SMILES notation for 1-(2-ethoxyphenyl)-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea?
The canonical SMILES for 1-(2-ethoxyphenyl)-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea is CCOc1ccccc1NC(=S)NCCCn1nc(C(F)(F)F)cc1C.
What is the InChIKey of 1-(2-ethoxyphenyl)-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea?
The InChIKey is ZQZSWNGUQRFYSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F3N4OS/c1-3-25-14-8-5-4-7-13(14)22-16(26)21-9-6-10-24-12(2)11-15(23-24)17(18,19)20/h4-5,7-8,11H,3,6,9-10H2,1-2H3,(H2,21,22,26).
What are the key properties of 1-(2-ethoxyphenyl)-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea?
1-(2-ethoxyphenyl)-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea has a molecular weight of 386.44 g/mol, XLogP of 3.99, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethoxyphenyl)-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea is sourced from PubChem (CID 19334203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).