(4-cyano-3-methylsulfanyl-1,2-thiazol-5-yl) thiocyanate

C6H3N3S3 — CID 165347626

IUPAC(4-cyano-3-methylsulfanyl-1,2-thiazol-5-yl) thiocyanate
SMILESCSc1nsc(SC#N)c1C#N
InChIInChI=1S/C6H3N3S3/c1-10-5-4(2-7)6(11-3-8)12-9-5/h1H3
InChIKeyGRHVCGTWSVJYST-UHFFFAOYSA-N
MW213.31 g/mol
LogP2.31
Rot. Bonds2

About (4-cyano-3-methylsulfanyl-1,2-thiazol-5-yl) thiocyanate

(4-cyano-3-methylsulfanyl-1,2-thiazol-5-yl) thiocyanate (PubChem CID 165347626) has the molecular formula C6H3N3S3 and a molecular weight of 213.31 g/mol. Its IUPAC name is (4-cyano-3-methylsulfanyl-1,2-thiazol-5-yl) thiocyanate.

Molecular Properties

Compound Name(4-cyano-3-methylsulfanyl-1,2-thiazol-5-yl) thiocyanate
PubChem CID165347626
Molecular FormulaC6H3N3S3
Molecular Weight213.31 g/mol
Exact Mass212.95
IUPAC Name(4-cyano-3-methylsulfanyl-1,2-thiazol-5-yl) thiocyanate
SMILESCSc1nsc(SC#N)c1C#N
InChIInChI=1S/C6H3N3S3/c1-10-5-4(2-7)6(11-3-8)12-9-5/h1H3
InChIKeyGRHVCGTWSVJYST-UHFFFAOYSA-N
XLogP2.31
TPSA60.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.31
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-cyano-3-methylsulfanyl-1,2-thiazol-5-yl) thiocyanate?
The IUPAC name of (4-cyano-3-methylsulfanyl-1,2-thiazol-5-yl) thiocyanate (CID 165347626) is (4-cyano-3-methylsulfanyl-1,2-thiazol-5-yl) thiocyanate.
What is the SMILES notation for (4-cyano-3-methylsulfanyl-1,2-thiazol-5-yl) thiocyanate?
The canonical SMILES for (4-cyano-3-methylsulfanyl-1,2-thiazol-5-yl) thiocyanate is CSc1nsc(SC#N)c1C#N.
What is the InChIKey of (4-cyano-3-methylsulfanyl-1,2-thiazol-5-yl) thiocyanate?
The InChIKey is GRHVCGTWSVJYST-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3N3S3/c1-10-5-4(2-7)6(11-3-8)12-9-5/h1H3.
What are the key properties of (4-cyano-3-methylsulfanyl-1,2-thiazol-5-yl) thiocyanate?
(4-cyano-3-methylsulfanyl-1,2-thiazol-5-yl) thiocyanate has a molecular weight of 213.31 g/mol, XLogP of 2.31, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyano-3-methylsulfanyl-1,2-thiazol-5-yl) thiocyanate is sourced from PubChem (CID 165347626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).