(2,4-difluoropyrimidin-5-yl)methanethiol

C5H4F2N2S — CID 57113082

IUPAC(2,4-difluoropyrimidin-5-yl)methanethiol
SMILESFc1ncc(CS)c(F)n1
InChIInChI=1S/C5H4F2N2S/c6-4-3(2-10)1-8-5(7)9-4/h1,10H,2H2
InChIKeyBNQYYXDUACVCAX-UHFFFAOYSA-N
MW162.16 g/mol
LogP1.18
Rot. Bonds1

About (2,4-difluoropyrimidin-5-yl)methanethiol

(2,4-difluoropyrimidin-5-yl)methanethiol (PubChem CID 57113082) has the molecular formula C5H4F2N2S and a molecular weight of 162.16 g/mol. Its IUPAC name is (2,4-difluoropyrimidin-5-yl)methanethiol.

Molecular Properties

Compound Name(2,4-difluoropyrimidin-5-yl)methanethiol
PubChem CID57113082
Molecular FormulaC5H4F2N2S
Molecular Weight162.16 g/mol
Exact Mass162.01
IUPAC Name(2,4-difluoropyrimidin-5-yl)methanethiol
SMILESFc1ncc(CS)c(F)n1
InChIInChI=1S/C5H4F2N2S/c6-4-3(2-10)1-8-5(7)9-4/h1,10H,2H2
InChIKeyBNQYYXDUACVCAX-UHFFFAOYSA-N
XLogP1.18
TPSA25.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.16
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

5-Fluoropyrimidine
CID 69605
2-Chloro-5-(trifluoromethyl)pyrimidine
CID 13317019
5-Methylpyrimidine
CID 74859
2-Chloro-5-methylpyrimidine
CID 581719
5-(Trifluoromethyl)pyrimidine
CID 15273573
2-Chloro-5-fluoropyrimidine
CID 583466
5-Methylpyrimidin-2-amine
CID 12999933
2-Amino-5-fluoropyrimidine
CID 15209694
2,4-Difluoro-5-methylpyrimidine
CID 336950
2,4,5-Trifluoropyrimidine
CID 12797307
2-Chloro-4,5-difluoropyrimidine
CID 18318796
2,5-Difluoropyrimidine
CID 14449398

Frequently Asked Questions

What is the IUPAC name of (2,4-difluoropyrimidin-5-yl)methanethiol?
The IUPAC name of (2,4-difluoropyrimidin-5-yl)methanethiol (CID 57113082) is (2,4-difluoropyrimidin-5-yl)methanethiol.
What is the SMILES notation for (2,4-difluoropyrimidin-5-yl)methanethiol?
The canonical SMILES for (2,4-difluoropyrimidin-5-yl)methanethiol is Fc1ncc(CS)c(F)n1.
What is the InChIKey of (2,4-difluoropyrimidin-5-yl)methanethiol?
The InChIKey is BNQYYXDUACVCAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4F2N2S/c6-4-3(2-10)1-8-5(7)9-4/h1,10H,2H2.
What are the key properties of (2,4-difluoropyrimidin-5-yl)methanethiol?
(2,4-difluoropyrimidin-5-yl)methanethiol has a molecular weight of 162.16 g/mol, XLogP of 1.18, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-difluoropyrimidin-5-yl)methanethiol is sourced from PubChem (CID 57113082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).