(2-chloro-5-fluoropyrimidin-4-yl) thiocyanate

C5HClFN3S — CID 14256952

IUPAC(2-chloro-5-fluoropyrimidin-4-yl) thiocyanate
SMILESN#CSc1nc(Cl)ncc1F
InChIInChI=1S/C5HClFN3S/c6-5-9-1-3(7)4(10-5)11-2-8/h1H
InChIKeyJOERDQDFDHRQBC-UHFFFAOYSA-N
MW189.60 g/mol
LogP1.84
Rot. Bonds1

About (2-chloro-5-fluoropyrimidin-4-yl) thiocyanate

(2-chloro-5-fluoropyrimidin-4-yl) thiocyanate (PubChem CID 14256952) has the molecular formula C5HClFN3S and a molecular weight of 189.60 g/mol. Its IUPAC name is (2-chloro-5-fluoropyrimidin-4-yl) thiocyanate.

Molecular Properties

Compound Name(2-chloro-5-fluoropyrimidin-4-yl) thiocyanate
PubChem CID14256952
Molecular FormulaC5HClFN3S
Molecular Weight189.60 g/mol
Exact Mass188.96
IUPAC Name(2-chloro-5-fluoropyrimidin-4-yl) thiocyanate
SMILESN#CSc1nc(Cl)ncc1F
InChIInChI=1S/C5HClFN3S/c6-5-9-1-3(7)4(10-5)11-2-8/h1H
InChIKeyJOERDQDFDHRQBC-UHFFFAOYSA-N
XLogP1.84
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.60
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Related Compounds

2-Chloro-4-(methylthio)pyrimidine
CID 16427148
5-Bromo-2-chloro-4-(methylthio)pyrimidine
CID 12264796
Pyrimidine, 5-bromo-4-(methylthio)-
CID 12270080
2-Chloro-5-fluoro-4-(methylsulfanyl)pyrimidine
CID 13608251
2,5-Dichloro-4-(methylsulfanyl)pyrimidine
CID 58200927
2-Ethylthio-4-chloro-5-fluoro-pyrimidine
CID 13530697
4-Chloro-5-fluoro-2-(methylsulfanyl)pyrimidine
CID 15709298
Pyrimidine, 5-bromo-2,4-bis(methylthio)-
CID 240576
2-Chloro-4-ethylsulfanyl-5-fluoropyrimidine
CID 13530705
2,4-Difluoro-5-(trifluoromethylsulfanyl)pyrimidine
CID 21794046
5-Methyl-2,4-bis(methylthio)pyrimidine
CID 11401210
2-Chloro-5-methyl-4-(methylthio)pyrimidine
CID 21267740

Frequently Asked Questions

What is the IUPAC name of (2-chloro-5-fluoropyrimidin-4-yl) thiocyanate?
The IUPAC name of (2-chloro-5-fluoropyrimidin-4-yl) thiocyanate (CID 14256952) is (2-chloro-5-fluoropyrimidin-4-yl) thiocyanate.
What is the SMILES notation for (2-chloro-5-fluoropyrimidin-4-yl) thiocyanate?
The canonical SMILES for (2-chloro-5-fluoropyrimidin-4-yl) thiocyanate is N#CSc1nc(Cl)ncc1F.
What is the InChIKey of (2-chloro-5-fluoropyrimidin-4-yl) thiocyanate?
The InChIKey is JOERDQDFDHRQBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C5HClFN3S/c6-5-9-1-3(7)4(10-5)11-2-8/h1H.
What are the key properties of (2-chloro-5-fluoropyrimidin-4-yl) thiocyanate?
(2-chloro-5-fluoropyrimidin-4-yl) thiocyanate has a molecular weight of 189.60 g/mol, XLogP of 1.84, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-5-fluoropyrimidin-4-yl) thiocyanate is sourced from PubChem (CID 14256952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).