(6-chloro-5-formyl-2-methylsulfanylpyrimidin-4-yl) thiocyanate

C7H4ClN3OS2 — CID 11230333

IUPAC(6-chloro-5-formyl-2-methylsulfanylpyrimidin-4-yl) thiocyanate
SMILESCSc1nc(Cl)c(C=O)c(SC#N)n1
InChIInChI=1S/C7H4ClN3OS2/c1-13-7-10-5(8)4(2-12)6(11-7)14-3-9/h2H,1H3
InChIKeyFNMWEHLXBRAOPJ-UHFFFAOYSA-N
MW245.72 g/mol
LogP2.24
Rot. Bonds3

About (6-chloro-5-formyl-2-methylsulfanylpyrimidin-4-yl) thiocyanate

(6-chloro-5-formyl-2-methylsulfanylpyrimidin-4-yl) thiocyanate (PubChem CID 11230333) has the molecular formula C7H4ClN3OS2 and a molecular weight of 245.72 g/mol. Its IUPAC name is (6-chloro-5-formyl-2-methylsulfanylpyrimidin-4-yl) thiocyanate.

Molecular Properties

Compound Name(6-chloro-5-formyl-2-methylsulfanylpyrimidin-4-yl) thiocyanate
PubChem CID11230333
Molecular FormulaC7H4ClN3OS2
Molecular Weight245.72 g/mol
Exact Mass244.95
IUPAC Name(6-chloro-5-formyl-2-methylsulfanylpyrimidin-4-yl) thiocyanate
SMILESCSc1nc(Cl)c(C=O)c(SC#N)n1
InChIInChI=1S/C7H4ClN3OS2/c1-13-7-10-5(8)4(2-12)6(11-7)14-3-9/h2H,1H3
InChIKeyFNMWEHLXBRAOPJ-UHFFFAOYSA-N
XLogP2.24
TPSA66.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.72
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4,6-Dichloro-2-(methylsulfanyl)pyrimidine-5-carbaldehyde
CID 4614004
(2-Amino-6-chloro-5-formyl-pyrimidin-4-ylsulfanyl)-acetic acid methyl ester
CID 11499906
Ethyl [(4,6-dichloro-5-formylpyrimidin-2-yl)-sulfanyl]acetate
CID 129757485
4-Amino-6-chloro-2-methylsulfanylpyrimidine-5-carbaldehyde
CID 9855786
4-Chloro-6-iodo-2-methylsulfanylpyrimidine-5-carbaldehyde
CID 11951695
Ethyl 2-(2-amino-6-chloro-5-formylpyrimidin-4-yl)sulfanylacetate
CID 16096308
2-(6-Chloro-5-formylpyrimidin-4-yl)sulfanylacetic acid
CID 17965824
4-Chloro-2,6-bis(methylsulfonyl)pyrimidine-5-carbonyl chloride
CID 20228921
4-Chloro-6-methylsulfanylpyrimidine-5-carbaldehyde
CID 23383689
Ethyl 2-(6-chloro-5-formylpyrimidin-4-ylthio)acetate
CID 57434161
(6-Chloro-5-formyl-2-methylsulfanyl-pyrimidin-4-ylsulfanyl)-acetic acid methyl ester
CID 59376426
(6-Chloro-5-formyl-2-methylsulfanyl-pyrimidin-4-ylsulfanyl)-acetic acid ethyl ester
CID 59647121

Frequently Asked Questions

What is the IUPAC name of (6-chloro-5-formyl-2-methylsulfanylpyrimidin-4-yl) thiocyanate?
The IUPAC name of (6-chloro-5-formyl-2-methylsulfanylpyrimidin-4-yl) thiocyanate (CID 11230333) is (6-chloro-5-formyl-2-methylsulfanylpyrimidin-4-yl) thiocyanate.
What is the SMILES notation for (6-chloro-5-formyl-2-methylsulfanylpyrimidin-4-yl) thiocyanate?
The canonical SMILES for (6-chloro-5-formyl-2-methylsulfanylpyrimidin-4-yl) thiocyanate is CSc1nc(Cl)c(C=O)c(SC#N)n1.
What is the InChIKey of (6-chloro-5-formyl-2-methylsulfanylpyrimidin-4-yl) thiocyanate?
The InChIKey is FNMWEHLXBRAOPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4ClN3OS2/c1-13-7-10-5(8)4(2-12)6(11-7)14-3-9/h2H,1H3.
What are the key properties of (6-chloro-5-formyl-2-methylsulfanylpyrimidin-4-yl) thiocyanate?
(6-chloro-5-formyl-2-methylsulfanylpyrimidin-4-yl) thiocyanate has a molecular weight of 245.72 g/mol, XLogP of 2.24, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-5-formyl-2-methylsulfanylpyrimidin-4-yl) thiocyanate is sourced from PubChem (CID 11230333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).