1-(1,5-dimethylpyrazol-4-yl)-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea

C14H19F3N6S — CID 19334242

IUPAC1-(1,5-dimethylpyrazol-4-yl)-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea
SMILESCc1c(NC(=S)NCCCn2nc(C(F)(F)F)cc2C)cnn1C
InChIInChI=1S/C14H19F3N6S/c1-9-7-12(14(15,16)17)21-23(9)6-4-5-18-13(24)20-11-8-19-22(3)10(11)2/h7-8H,4-6H2,1-3H3,(H2,18,20,24)
InChIKeyZWGOYIORLILOND-UHFFFAOYSA-N
MW360.41 g/mol
LogP2.63
Rot. Bonds5

About 1-(1,5-dimethylpyrazol-4-yl)-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea

1-(1,5-dimethylpyrazol-4-yl)-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea (PubChem CID 19334242) has the molecular formula C14H19F3N6S and a molecular weight of 360.41 g/mol. Its IUPAC name is 1-(1,5-dimethylpyrazol-4-yl)-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea.

Molecular Properties

Compound Name1-(1,5-dimethylpyrazol-4-yl)-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea
PubChem CID19334242
Molecular FormulaC14H19F3N6S
Molecular Weight360.41 g/mol
Exact Mass360.13
IUPAC Name1-(1,5-dimethylpyrazol-4-yl)-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea
SMILESCc1c(NC(=S)NCCCn2nc(C(F)(F)F)cc2C)cnn1C
InChIInChI=1S/C14H19F3N6S/c1-9-7-12(14(15,16)17)21-23(9)6-4-5-18-13(24)20-11-8-19-22(3)10(11)2/h7-8H,4-6H2,1-3H3,(H2,18,20,24)
InChIKeyZWGOYIORLILOND-UHFFFAOYSA-N
XLogP2.63
TPSA59.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(1,5-dimethylpyrazol-4-yl)-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea?
The IUPAC name of 1-(1,5-dimethylpyrazol-4-yl)-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea (CID 19334242) is 1-(1,5-dimethylpyrazol-4-yl)-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea.
What is the SMILES notation for 1-(1,5-dimethylpyrazol-4-yl)-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea?
The canonical SMILES for 1-(1,5-dimethylpyrazol-4-yl)-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea is Cc1c(NC(=S)NCCCn2nc(C(F)(F)F)cc2C)cnn1C.
What is the InChIKey of 1-(1,5-dimethylpyrazol-4-yl)-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea?
The InChIKey is ZWGOYIORLILOND-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F3N6S/c1-9-7-12(14(15,16)17)21-23(9)6-4-5-18-13(24)20-11-8-19-22(3)10(11)2/h7-8H,4-6H2,1-3H3,(H2,18,20,24).
What are the key properties of 1-(1,5-dimethylpyrazol-4-yl)-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea?
1-(1,5-dimethylpyrazol-4-yl)-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea has a molecular weight of 360.41 g/mol, XLogP of 2.63, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,5-dimethylpyrazol-4-yl)-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea is sourced from PubChem (CID 19334242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).