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

C10H15F3N4S — CID 4768568

IUPAC1-methyl-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea
SMILESCNC(=S)NCCCn1nc(C(F)(F)F)cc1C
InChIInChI=1S/C10H15F3N4S/c1-7-6-8(10(11,12)13)16-17(7)5-3-4-15-9(18)14-2/h6H,3-5H2,1-2H3,(H2,14,15,18)
InChIKeyOPCPVKVNWWVNLH-UHFFFAOYSA-N
MW280.32 g/mol
LogP1.69
Rot. Bonds4

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

1-methyl-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea (PubChem CID 4768568) has the molecular formula C10H15F3N4S and a molecular weight of 280.32 g/mol. Its IUPAC name is 1-methyl-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea.

Molecular Properties

Compound Name1-methyl-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea
PubChem CID4768568
Molecular FormulaC10H15F3N4S
Molecular Weight280.32 g/mol
Exact Mass280.10
IUPAC Name1-methyl-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea
SMILESCNC(=S)NCCCn1nc(C(F)(F)F)cc1C
InChIInChI=1S/C10H15F3N4S/c1-7-6-8(10(11,12)13)16-17(7)5-3-4-15-9(18)14-2/h6H,3-5H2,1-2H3,(H2,14,15,18)
InChIKeyOPCPVKVNWWVNLH-UHFFFAOYSA-N
XLogP1.69
TPSA41.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 51.69
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'}

Analyze 1-methyl-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea?
The IUPAC name of 1-methyl-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea (CID 4768568) is 1-methyl-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea.
What is the SMILES notation for 1-methyl-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea?
The canonical SMILES for 1-methyl-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea is CNC(=S)NCCCn1nc(C(F)(F)F)cc1C.
What is the InChIKey of 1-methyl-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea?
The InChIKey is OPCPVKVNWWVNLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F3N4S/c1-7-6-8(10(11,12)13)16-17(7)5-3-4-15-9(18)14-2/h6H,3-5H2,1-2H3,(H2,14,15,18).
What are the key properties of 1-methyl-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea?
1-methyl-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea has a molecular weight of 280.32 g/mol, XLogP of 1.69, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea is sourced from PubChem (CID 4768568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).