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

C11H17F3N4S — CID 4768482

IUPAC1-ethyl-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea
SMILESCCNC(=S)NCCCn1nc(C(F)(F)F)cc1C
InChIInChI=1S/C11H17F3N4S/c1-3-15-10(19)16-5-4-6-18-8(2)7-9(17-18)11(12,13)14/h7H,3-6H2,1-2H3,(H2,15,16,19)
InChIKeyPFHYUBMLBDHEDQ-UHFFFAOYSA-N
MW294.35 g/mol
LogP2.08
Rot. Bonds5

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

1-ethyl-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea (PubChem CID 4768482) has the molecular formula C11H17F3N4S and a molecular weight of 294.35 g/mol. Its IUPAC name is 1-ethyl-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea.

Molecular Properties

Compound Name1-ethyl-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea
PubChem CID4768482
Molecular FormulaC11H17F3N4S
Molecular Weight294.35 g/mol
Exact Mass294.11
IUPAC Name1-ethyl-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea
SMILESCCNC(=S)NCCCn1nc(C(F)(F)F)cc1C
InChIInChI=1S/C11H17F3N4S/c1-3-15-10(19)16-5-4-6-18-8(2)7-9(17-18)11(12,13)14/h7H,3-6H2,1-2H3,(H2,15,16,19)
InChIKeyPFHYUBMLBDHEDQ-UHFFFAOYSA-N
XLogP2.08
TPSA41.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-ethyl-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea?
The IUPAC name of 1-ethyl-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea (CID 4768482) is 1-ethyl-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea.
What is the SMILES notation for 1-ethyl-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea?
The canonical SMILES for 1-ethyl-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea is CCNC(=S)NCCCn1nc(C(F)(F)F)cc1C.
What is the InChIKey of 1-ethyl-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea?
The InChIKey is PFHYUBMLBDHEDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F3N4S/c1-3-15-10(19)16-5-4-6-18-8(2)7-9(17-18)11(12,13)14/h7H,3-6H2,1-2H3,(H2,15,16,19).
What are the key properties of 1-ethyl-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea?
1-ethyl-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea has a molecular weight of 294.35 g/mol, XLogP of 2.08, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea is sourced from PubChem (CID 4768482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).