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

C13H13F3N4S — CID 35766702

IUPAC1-methyl-3-[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]thiourea
SMILESCNC(=S)Nc1ccc(-n2nc(C(F)(F)F)cc2C)cc1
InChIInChI=1S/C13H13F3N4S/c1-8-7-11(13(14,15)16)19-20(8)10-5-3-9(4-6-10)18-12(21)17-2/h3-7H,1-2H3,(H2,17,18,21)
InChIKeyIZRFBDDAFHNRTN-UHFFFAOYSA-N
MW314.34 g/mol
LogP3.12
Rot. Bonds2

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

1-methyl-3-[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]thiourea (PubChem CID 35766702) has the molecular formula C13H13F3N4S and a molecular weight of 314.34 g/mol. Its IUPAC name is 1-methyl-3-[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]thiourea.

Molecular Properties

Compound Name1-methyl-3-[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]thiourea
PubChem CID35766702
Molecular FormulaC13H13F3N4S
Molecular Weight314.34 g/mol
Exact Mass314.08
IUPAC Name1-methyl-3-[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]thiourea
SMILESCNC(=S)Nc1ccc(-n2nc(C(F)(F)F)cc2C)cc1
InChIInChI=1S/C13H13F3N4S/c1-8-7-11(13(14,15)16)19-20(8)10-5-3-9(4-6-10)18-12(21)17-2/h3-7H,1-2H3,(H2,17,18,21)
InChIKeyIZRFBDDAFHNRTN-UHFFFAOYSA-N
XLogP3.12
TPSA41.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]thiourea?
The IUPAC name of 1-methyl-3-[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]thiourea (CID 35766702) is 1-methyl-3-[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]thiourea.
What is the SMILES notation for 1-methyl-3-[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]thiourea?
The canonical SMILES for 1-methyl-3-[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]thiourea is CNC(=S)Nc1ccc(-n2nc(C(F)(F)F)cc2C)cc1.
What is the InChIKey of 1-methyl-3-[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]thiourea?
The InChIKey is IZRFBDDAFHNRTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N4S/c1-8-7-11(13(14,15)16)19-20(8)10-5-3-9(4-6-10)18-12(21)17-2/h3-7H,1-2H3,(H2,17,18,21).
What are the key properties of 1-methyl-3-[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]thiourea?
1-methyl-3-[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]thiourea has a molecular weight of 314.34 g/mol, XLogP of 3.12, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]thiourea is sourced from PubChem (CID 35766702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).