[3-chloro-5-(trifluoromethyl)-2-pyridinyl]thiourea

C7H5ClF3N3S — CID 1483750

IUPAC[3-chloro-5-(trifluoromethyl)-2-pyridinyl]thiourea
SMILESNC(=S)Nc1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C7H5ClF3N3S/c8-4-1-3(7(9,10)11)2-13-5(4)14-6(12)15/h1-2H,(H3,12,13,14,15)
InChIKeyUDCNEYAYOVFLLX-UHFFFAOYSA-N
MW255.65 g/mol
LogP2.41
Rot. Bonds1

About [3-chloro-5-(trifluoromethyl)-2-pyridinyl]thiourea

[3-chloro-5-(trifluoromethyl)-2-pyridinyl]thiourea (PubChem CID 1483750) has the molecular formula C7H5ClF3N3S and a molecular weight of 255.65 g/mol. Its IUPAC name is [3-chloro-5-(trifluoromethyl)-2-pyridinyl]thiourea.

Molecular Properties

Compound Name[3-chloro-5-(trifluoromethyl)-2-pyridinyl]thiourea
PubChem CID1483750
Molecular FormulaC7H5ClF3N3S
Molecular Weight255.65 g/mol
Exact Mass254.98
IUPAC Name[3-chloro-5-(trifluoromethyl)-2-pyridinyl]thiourea
SMILESNC(=S)Nc1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C7H5ClF3N3S/c8-4-1-3(7(9,10)11)2-13-5(4)14-6(12)15/h1-2H,(H3,12,13,14,15)
InChIKeyUDCNEYAYOVFLLX-UHFFFAOYSA-N
XLogP2.41
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.65
LogP ≤ 52.41
H-Bond Donors ≤ 52
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 [3-chloro-5-(trifluoromethyl)-2-pyridinyl]thiourea?
The IUPAC name of [3-chloro-5-(trifluoromethyl)-2-pyridinyl]thiourea (CID 1483750) is [3-chloro-5-(trifluoromethyl)-2-pyridinyl]thiourea.
What is the SMILES notation for [3-chloro-5-(trifluoromethyl)-2-pyridinyl]thiourea?
The canonical SMILES for [3-chloro-5-(trifluoromethyl)-2-pyridinyl]thiourea is NC(=S)Nc1ncc(C(F)(F)F)cc1Cl.
What is the InChIKey of [3-chloro-5-(trifluoromethyl)-2-pyridinyl]thiourea?
The InChIKey is UDCNEYAYOVFLLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5ClF3N3S/c8-4-1-3(7(9,10)11)2-13-5(4)14-6(12)15/h1-2H,(H3,12,13,14,15).
What are the key properties of [3-chloro-5-(trifluoromethyl)-2-pyridinyl]thiourea?
[3-chloro-5-(trifluoromethyl)-2-pyridinyl]thiourea has a molecular weight of 255.65 g/mol, XLogP of 2.41, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-chloro-5-(trifluoromethyl)-2-pyridinyl]thiourea is sourced from PubChem (CID 1483750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).