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

C16H23F3N6S — CID 19334225

IUPAC1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea
SMILESCCn1cc(CNC(=S)NCCCn2nc(C(F)(F)F)cc2C)c(C)n1
InChIInChI=1S/C16H23F3N6S/c1-4-24-10-13(12(3)22-24)9-21-15(26)20-6-5-7-25-11(2)8-14(23-25)16(17,18)19/h8,10H,4-7,9H2,1-3H3,(H2,20,21,26)
InChIKeyWVTVOGLQZJSUQW-UHFFFAOYSA-N
MW388.46 g/mol
LogP2.79
Rot. Bonds7

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

1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea (PubChem CID 19334225) has the molecular formula C16H23F3N6S and a molecular weight of 388.46 g/mol. Its IUPAC name is 1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea.

Molecular Properties

Compound Name1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea
PubChem CID19334225
Molecular FormulaC16H23F3N6S
Molecular Weight388.46 g/mol
Exact Mass388.17
IUPAC Name1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea
SMILESCCn1cc(CNC(=S)NCCCn2nc(C(F)(F)F)cc2C)c(C)n1
InChIInChI=1S/C16H23F3N6S/c1-4-24-10-13(12(3)22-24)9-21-15(26)20-6-5-7-25-11(2)8-14(23-25)16(17,18)19/h8,10H,4-7,9H2,1-3H3,(H2,20,21,26)
InChIKeyWVTVOGLQZJSUQW-UHFFFAOYSA-N
XLogP2.79
TPSA59.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.46
LogP ≤ 52.79
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-ethyl-3-methylpyrazol-4-yl)methyl]-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea?
The IUPAC name of 1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea (CID 19334225) is 1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea.
What is the SMILES notation for 1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea?
The canonical SMILES for 1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea is CCn1cc(CNC(=S)NCCCn2nc(C(F)(F)F)cc2C)c(C)n1.
What is the InChIKey of 1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea?
The InChIKey is WVTVOGLQZJSUQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23F3N6S/c1-4-24-10-13(12(3)22-24)9-21-15(26)20-6-5-7-25-11(2)8-14(23-25)16(17,18)19/h8,10H,4-7,9H2,1-3H3,(H2,20,21,26).
What are the key properties of 1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea?
1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea has a molecular weight of 388.46 g/mol, XLogP of 2.79, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea is sourced from PubChem (CID 19334225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).