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

C12H19F3N4S — CID 19334209

IUPAC1-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-propylthiourea
SMILESCCCNC(=S)NCCCn1nc(C(F)(F)F)cc1C
InChIInChI=1S/C12H19F3N4S/c1-3-5-16-11(20)17-6-4-7-19-9(2)8-10(18-19)12(13,14)15/h8H,3-7H2,1-2H3,(H2,16,17,20)
InChIKeyXYENDQPIYAFQGR-UHFFFAOYSA-N
MW308.37 g/mol
LogP2.47
Rot. Bonds6

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

1-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-propylthiourea (PubChem CID 19334209) has the molecular formula C12H19F3N4S and a molecular weight of 308.37 g/mol. Its IUPAC name is 1-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-propylthiourea.

Molecular Properties

Compound Name1-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-propylthiourea
PubChem CID19334209
Molecular FormulaC12H19F3N4S
Molecular Weight308.37 g/mol
Exact Mass308.13
IUPAC Name1-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-propylthiourea
SMILESCCCNC(=S)NCCCn1nc(C(F)(F)F)cc1C
InChIInChI=1S/C12H19F3N4S/c1-3-5-16-11(20)17-6-4-7-19-9(2)8-10(18-19)12(13,14)15/h8H,3-7H2,1-2H3,(H2,16,17,20)
InChIKeyXYENDQPIYAFQGR-UHFFFAOYSA-N
XLogP2.47
TPSA41.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.37
LogP ≤ 52.47
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-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-propylthiourea?
The IUPAC name of 1-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-propylthiourea (CID 19334209) is 1-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-propylthiourea.
What is the SMILES notation for 1-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-propylthiourea?
The canonical SMILES for 1-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-propylthiourea is CCCNC(=S)NCCCn1nc(C(F)(F)F)cc1C.
What is the InChIKey of 1-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-propylthiourea?
The InChIKey is XYENDQPIYAFQGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N4S/c1-3-5-16-11(20)17-6-4-7-19-9(2)8-10(18-19)12(13,14)15/h8H,3-7H2,1-2H3,(H2,16,17,20).
What are the key properties of 1-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-propylthiourea?
1-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-propylthiourea has a molecular weight of 308.37 g/mol, XLogP of 2.47, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-propylthiourea is sourced from PubChem (CID 19334209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).