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

C15H21F3N6S — CID 19334224

IUPAC1-[(1-ethylpyrazol-4-yl)methyl]-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea
SMILESCCn1cc(CNC(=S)NCCCn2nc(C(F)(F)F)cc2C)cn1
InChIInChI=1S/C15H21F3N6S/c1-3-23-10-12(9-21-23)8-20-14(25)19-5-4-6-24-11(2)7-13(22-24)15(16,17)18/h7,9-10H,3-6,8H2,1-2H3,(H2,19,20,25)
InChIKeyRJVWRCYGYNZBQG-UHFFFAOYSA-N
MW374.44 g/mol
LogP2.48
Rot. Bonds7

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

1-[(1-ethylpyrazol-4-yl)methyl]-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea (PubChem CID 19334224) has the molecular formula C15H21F3N6S and a molecular weight of 374.44 g/mol. Its IUPAC name is 1-[(1-ethylpyrazol-4-yl)methyl]-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea.

Molecular Properties

Compound Name1-[(1-ethylpyrazol-4-yl)methyl]-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea
PubChem CID19334224
Molecular FormulaC15H21F3N6S
Molecular Weight374.44 g/mol
Exact Mass374.15
IUPAC Name1-[(1-ethylpyrazol-4-yl)methyl]-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea
SMILESCCn1cc(CNC(=S)NCCCn2nc(C(F)(F)F)cc2C)cn1
InChIInChI=1S/C15H21F3N6S/c1-3-23-10-12(9-21-23)8-20-14(25)19-5-4-6-24-11(2)7-13(22-24)15(16,17)18/h7,9-10H,3-6,8H2,1-2H3,(H2,19,20,25)
InChIKeyRJVWRCYGYNZBQG-UHFFFAOYSA-N
XLogP2.48
TPSA59.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 52.48
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-ethylpyrazol-4-yl)methyl]-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea?
The IUPAC name of 1-[(1-ethylpyrazol-4-yl)methyl]-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea (CID 19334224) is 1-[(1-ethylpyrazol-4-yl)methyl]-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea.
What is the SMILES notation for 1-[(1-ethylpyrazol-4-yl)methyl]-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea?
The canonical SMILES for 1-[(1-ethylpyrazol-4-yl)methyl]-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea is CCn1cc(CNC(=S)NCCCn2nc(C(F)(F)F)cc2C)cn1.
What is the InChIKey of 1-[(1-ethylpyrazol-4-yl)methyl]-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea?
The InChIKey is RJVWRCYGYNZBQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F3N6S/c1-3-23-10-12(9-21-23)8-20-14(25)19-5-4-6-24-11(2)7-13(22-24)15(16,17)18/h7,9-10H,3-6,8H2,1-2H3,(H2,19,20,25).
What are the key properties of 1-[(1-ethylpyrazol-4-yl)methyl]-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea?
1-[(1-ethylpyrazol-4-yl)methyl]-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea has a molecular weight of 374.44 g/mol, XLogP of 2.48, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-ethylpyrazol-4-yl)methyl]-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea is sourced from PubChem (CID 19334224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).