1-[3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-ethylthiourea

C13H18BrF3N4S — CID 17300912

IUPAC1-[3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-ethylthiourea
SMILESCCNC(=S)NCCCn1nc(C(F)(F)F)c(Br)c1C1CC1
InChIInChI=1S/C13H18BrF3N4S/c1-2-18-12(22)19-6-3-7-21-10(8-4-5-8)9(14)11(20-21)13(15,16)17/h8H,2-7H2,1H3,(H2,18,19,22)
InChIKeyCJMCEAUBKWPPEJ-UHFFFAOYSA-N
MW399.28 g/mol
LogP3.42
Rot. Bonds6

About 1-[3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-ethylthiourea

1-[3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-ethylthiourea (PubChem CID 17300912) has the molecular formula C13H18BrF3N4S and a molecular weight of 399.28 g/mol. Its IUPAC name is 1-[3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-ethylthiourea.

Molecular Properties

Compound Name1-[3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-ethylthiourea
PubChem CID17300912
Molecular FormulaC13H18BrF3N4S
Molecular Weight399.28 g/mol
Exact Mass398.04
IUPAC Name1-[3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-ethylthiourea
SMILESCCNC(=S)NCCCn1nc(C(F)(F)F)c(Br)c1C1CC1
InChIInChI=1S/C13H18BrF3N4S/c1-2-18-12(22)19-6-3-7-21-10(8-4-5-8)9(14)11(20-21)13(15,16)17/h8H,2-7H2,1H3,(H2,18,19,22)
InChIKeyCJMCEAUBKWPPEJ-UHFFFAOYSA-N
XLogP3.42
TPSA41.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.28
LogP ≤ 53.42
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-[3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-ethylthiourea 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-[3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-ethylthiourea?
The IUPAC name of 1-[3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-ethylthiourea (CID 17300912) is 1-[3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-ethylthiourea.
What is the SMILES notation for 1-[3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-ethylthiourea?
The canonical SMILES for 1-[3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-ethylthiourea is CCNC(=S)NCCCn1nc(C(F)(F)F)c(Br)c1C1CC1.
What is the InChIKey of 1-[3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-ethylthiourea?
The InChIKey is CJMCEAUBKWPPEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrF3N4S/c1-2-18-12(22)19-6-3-7-21-10(8-4-5-8)9(14)11(20-21)13(15,16)17/h8H,2-7H2,1H3,(H2,18,19,22).
What are the key properties of 1-[3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-ethylthiourea?
1-[3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-ethylthiourea has a molecular weight of 399.28 g/mol, XLogP of 3.42, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-ethylthiourea is sourced from PubChem (CID 17300912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).