5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5H-pyrimidine-2-thione

C10H5ClF3N3S — CID 78235435

IUPAC5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5H-pyrimidine-2-thione
SMILESFC(F)(F)c1cnc(C2C=NC(=S)N=C2)c(Cl)c1
InChIInChI=1S/C10H5ClF3N3S/c11-7-1-6(10(12,13)14)4-15-8(7)5-2-16-9(18)17-3-5/h1-5H
InChIKeyJRVMEPKSYKREQH-UHFFFAOYSA-N
MW291.69 g/mol
LogP3.28
Rot. Bonds1

About 5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5H-pyrimidine-2-thione

5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5H-pyrimidine-2-thione (PubChem CID 78235435) has the molecular formula C10H5ClF3N3S and a molecular weight of 291.69 g/mol. Its IUPAC name is 5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5H-pyrimidine-2-thione.

Molecular Properties

Compound Name5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5H-pyrimidine-2-thione
PubChem CID78235435
Molecular FormulaC10H5ClF3N3S
Molecular Weight291.69 g/mol
Exact Mass290.98
IUPAC Name5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5H-pyrimidine-2-thione
SMILESFC(F)(F)c1cnc(C2C=NC(=S)N=C2)c(Cl)c1
InChIInChI=1S/C10H5ClF3N3S/c11-7-1-6(10(12,13)14)4-15-8(7)5-2-16-9(18)17-3-5/h1-5H
InChIKeyJRVMEPKSYKREQH-UHFFFAOYSA-N
XLogP3.28
TPSA37.61 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.69
LogP ≤ 53.28
H-Bond Donors ≤ 50
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-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5H-pyrimidine-2-thione?
The IUPAC name of 5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5H-pyrimidine-2-thione (CID 78235435) is 5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5H-pyrimidine-2-thione.
What is the SMILES notation for 5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5H-pyrimidine-2-thione?
The canonical SMILES for 5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5H-pyrimidine-2-thione is FC(F)(F)c1cnc(C2C=NC(=S)N=C2)c(Cl)c1.
What is the InChIKey of 5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5H-pyrimidine-2-thione?
The InChIKey is JRVMEPKSYKREQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5ClF3N3S/c11-7-1-6(10(12,13)14)4-15-8(7)5-2-16-9(18)17-3-5/h1-5H.
What are the key properties of 5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5H-pyrimidine-2-thione?
5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5H-pyrimidine-2-thione has a molecular weight of 291.69 g/mol, XLogP of 3.28, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5H-pyrimidine-2-thione is sourced from PubChem (CID 78235435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).