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

C5H5F3N4S — CID 129294207

IUPAC[5-(trifluoromethyl)-1H-pyrazol-3-yl]thiourea
SMILESNC(=S)Nc1cc(C(F)(F)F)[nH]n1
InChIInChI=1S/C5H5F3N4S/c6-5(7,8)2-1-3(12-11-2)10-4(9)13/h1H,(H4,9,10,11,12,13)
InChIKeyAYIGFRZEOAREQQ-UHFFFAOYSA-N
MW210.18 g/mol
LogP1.08
Rot. Bonds1

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

[5-(trifluoromethyl)-1H-pyrazol-3-yl]thiourea (PubChem CID 129294207) has the molecular formula C5H5F3N4S and a molecular weight of 210.18 g/mol. Its IUPAC name is [5-(trifluoromethyl)-1H-pyrazol-3-yl]thiourea.

Molecular Properties

Compound Name[5-(trifluoromethyl)-1H-pyrazol-3-yl]thiourea
PubChem CID129294207
Molecular FormulaC5H5F3N4S
Molecular Weight210.18 g/mol
Exact Mass210.02
IUPAC Name[5-(trifluoromethyl)-1H-pyrazol-3-yl]thiourea
SMILESNC(=S)Nc1cc(C(F)(F)F)[nH]n1
InChIInChI=1S/C5H5F3N4S/c6-5(7,8)2-1-3(12-11-2)10-4(9)13/h1H,(H4,9,10,11,12,13)
InChIKeyAYIGFRZEOAREQQ-UHFFFAOYSA-N
XLogP1.08
TPSA66.73 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.18
LogP ≤ 51.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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 [5-(trifluoromethyl)-1H-pyrazol-3-yl]thiourea?
The IUPAC name of [5-(trifluoromethyl)-1H-pyrazol-3-yl]thiourea (CID 129294207) is [5-(trifluoromethyl)-1H-pyrazol-3-yl]thiourea.
What is the SMILES notation for [5-(trifluoromethyl)-1H-pyrazol-3-yl]thiourea?
The canonical SMILES for [5-(trifluoromethyl)-1H-pyrazol-3-yl]thiourea is NC(=S)Nc1cc(C(F)(F)F)[nH]n1.
What is the InChIKey of [5-(trifluoromethyl)-1H-pyrazol-3-yl]thiourea?
The InChIKey is AYIGFRZEOAREQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5F3N4S/c6-5(7,8)2-1-3(12-11-2)10-4(9)13/h1H,(H4,9,10,11,12,13).
What are the key properties of [5-(trifluoromethyl)-1H-pyrazol-3-yl]thiourea?
[5-(trifluoromethyl)-1H-pyrazol-3-yl]thiourea has a molecular weight of 210.18 g/mol, XLogP of 1.08, 1 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(trifluoromethyl)-1H-pyrazol-3-yl]thiourea is sourced from PubChem (CID 129294207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).