(4-chloro-6-fluoro-2-methylpyrimidin-5-yl) thiocyanate

C6H3ClFN3S — CID 164525950

IUPAC(4-chloro-6-fluoro-2-methylpyrimidin-5-yl) thiocyanate
SMILESCc1nc(F)c(SC#N)c(Cl)n1
InChIInChI=1S/C6H3ClFN3S/c1-3-10-5(7)4(12-2-9)6(8)11-3/h1H3
InChIKeyGRVQYNUGBXLDJP-UHFFFAOYSA-N
MW203.63 g/mol
LogP2.15
Rot. Bonds1

About (4-chloro-6-fluoro-2-methylpyrimidin-5-yl) thiocyanate

(4-chloro-6-fluoro-2-methylpyrimidin-5-yl) thiocyanate (PubChem CID 164525950) has the molecular formula C6H3ClFN3S and a molecular weight of 203.63 g/mol. Its IUPAC name is (4-chloro-6-fluoro-2-methylpyrimidin-5-yl) thiocyanate.

Molecular Properties

Compound Name(4-chloro-6-fluoro-2-methylpyrimidin-5-yl) thiocyanate
PubChem CID164525950
Molecular FormulaC6H3ClFN3S
Molecular Weight203.63 g/mol
Exact Mass202.97
IUPAC Name(4-chloro-6-fluoro-2-methylpyrimidin-5-yl) thiocyanate
SMILESCc1nc(F)c(SC#N)c(Cl)n1
InChIInChI=1S/C6H3ClFN3S/c1-3-10-5(7)4(12-2-9)6(8)11-3/h1H3
InChIKeyGRVQYNUGBXLDJP-UHFFFAOYSA-N
XLogP2.15
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.63
LogP ≤ 52.15
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

CID 13731033
CID 13731033
CID 55264154
CID 55264154
CID 55283624
CID 55283624
CID 21794026
CID 21794026
CID 12225544
CID 12225544
CID 58000547
CID 58000547
CID 58000548
CID 58000548
CID 89185996
CID 89185996
CID 164525965
CID 164525965
CID 79033231
CID 79033231
CID 80550183
CID 80550183
CID 80550189
CID 80550189

Frequently Asked Questions

What is the IUPAC name of (4-chloro-6-fluoro-2-methylpyrimidin-5-yl) thiocyanate?
The IUPAC name of (4-chloro-6-fluoro-2-methylpyrimidin-5-yl) thiocyanate (CID 164525950) is (4-chloro-6-fluoro-2-methylpyrimidin-5-yl) thiocyanate.
What is the SMILES notation for (4-chloro-6-fluoro-2-methylpyrimidin-5-yl) thiocyanate?
The canonical SMILES for (4-chloro-6-fluoro-2-methylpyrimidin-5-yl) thiocyanate is Cc1nc(F)c(SC#N)c(Cl)n1.
What is the InChIKey of (4-chloro-6-fluoro-2-methylpyrimidin-5-yl) thiocyanate?
The InChIKey is GRVQYNUGBXLDJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3ClFN3S/c1-3-10-5(7)4(12-2-9)6(8)11-3/h1H3.
What are the key properties of (4-chloro-6-fluoro-2-methylpyrimidin-5-yl) thiocyanate?
(4-chloro-6-fluoro-2-methylpyrimidin-5-yl) thiocyanate has a molecular weight of 203.63 g/mol, XLogP of 2.15, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-6-fluoro-2-methylpyrimidin-5-yl) thiocyanate is sourced from PubChem (CID 164525950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).