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

C13H18ClF3N4S — CID 2169111

IUPAC1-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-ethylthiourea
SMILESCCNC(=S)NCCCn1nc(C(F)(F)F)c(Cl)c1C1CC1
InChIInChI=1S/C13H18ClF3N4S/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)
InChIKeyQJPVUNXZVPGLQE-UHFFFAOYSA-N
MW354.83 g/mol
LogP3.31
Rot. Bonds6

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

1-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-ethylthiourea (PubChem CID 2169111) has the molecular formula C13H18ClF3N4S and a molecular weight of 354.83 g/mol. Its IUPAC name is 1-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-ethylthiourea.

Molecular Properties

Compound Name1-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-ethylthiourea
PubChem CID2169111
Molecular FormulaC13H18ClF3N4S
Molecular Weight354.83 g/mol
Exact Mass354.09
IUPAC Name1-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-ethylthiourea
SMILESCCNC(=S)NCCCn1nc(C(F)(F)F)c(Cl)c1C1CC1
InChIInChI=1S/C13H18ClF3N4S/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)
InChIKeyQJPVUNXZVPGLQE-UHFFFAOYSA-N
XLogP3.31
TPSA41.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.83
LogP ≤ 53.31
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-ethylthiourea?
The IUPAC name of 1-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-ethylthiourea (CID 2169111) is 1-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-ethylthiourea.
What is the SMILES notation for 1-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-ethylthiourea?
The canonical SMILES for 1-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-ethylthiourea is CCNC(=S)NCCCn1nc(C(F)(F)F)c(Cl)c1C1CC1.
What is the InChIKey of 1-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-ethylthiourea?
The InChIKey is QJPVUNXZVPGLQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClF3N4S/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-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-ethylthiourea?
1-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-ethylthiourea has a molecular weight of 354.83 g/mol, XLogP of 3.31, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-ethylthiourea is sourced from PubChem (CID 2169111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).