[(2-chloro-1,3-thiazol-5-yl)methyl-methyl-oxo-λ6-sulfanylidene]cyanamide

C6H6ClN3OS2 — CID 25170479

IUPAC[(2-chloro-1,3-thiazol-5-yl)methyl-methyl-oxo-λ6-sulfanylidene]cyanamide
SMILESCS(=O)(Cc1cnc(Cl)s1)=NC#N
InChIInChI=1S/C6H6ClN3OS2/c1-13(11,10-4-8)3-5-2-9-6(7)12-5/h2H,3H2,1H3
InChIKeyUODDNZRPRJHSKI-UHFFFAOYSA-N
MW235.72 g/mol
LogP1.88
Rot. Bonds2

About [(2-chloro-1,3-thiazol-5-yl)methyl-methyl-oxo-λ6-sulfanylidene]cyanamide

[(2-chloro-1,3-thiazol-5-yl)methyl-methyl-oxo-λ6-sulfanylidene]cyanamide (PubChem CID 25170479) has the molecular formula C6H6ClN3OS2 and a molecular weight of 235.72 g/mol. Its IUPAC name is [(2-chloro-1,3-thiazol-5-yl)methyl-methyl-oxo-λ6-sulfanylidene]cyanamide.

Molecular Properties

Compound Name[(2-chloro-1,3-thiazol-5-yl)methyl-methyl-oxo-λ6-sulfanylidene]cyanamide
PubChem CID25170479
Molecular FormulaC6H6ClN3OS2
Molecular Weight235.72 g/mol
Exact Mass234.96
IUPAC Name[(2-chloro-1,3-thiazol-5-yl)methyl-methyl-oxo-λ6-sulfanylidene]cyanamide
SMILESCS(=O)(Cc1cnc(Cl)s1)=NC#N
InChIInChI=1S/C6H6ClN3OS2/c1-13(11,10-4-8)3-5-2-9-6(7)12-5/h2H,3H2,1H3
InChIKeyUODDNZRPRJHSKI-UHFFFAOYSA-N
XLogP1.88
TPSA66.11 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.72
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 [(2-chloro-1,3-thiazol-5-yl)methyl-methyl-oxo-λ6-sulfanylidene]cyanamide?
The IUPAC name of [(2-chloro-1,3-thiazol-5-yl)methyl-methyl-oxo-λ6-sulfanylidene]cyanamide (CID 25170479) is [(2-chloro-1,3-thiazol-5-yl)methyl-methyl-oxo-λ6-sulfanylidene]cyanamide.
What is the SMILES notation for [(2-chloro-1,3-thiazol-5-yl)methyl-methyl-oxo-λ6-sulfanylidene]cyanamide?
The canonical SMILES for [(2-chloro-1,3-thiazol-5-yl)methyl-methyl-oxo-λ6-sulfanylidene]cyanamide is CS(=O)(Cc1cnc(Cl)s1)=NC#N.
What is the InChIKey of [(2-chloro-1,3-thiazol-5-yl)methyl-methyl-oxo-λ6-sulfanylidene]cyanamide?
The InChIKey is UODDNZRPRJHSKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6ClN3OS2/c1-13(11,10-4-8)3-5-2-9-6(7)12-5/h2H,3H2,1H3.
What are the key properties of [(2-chloro-1,3-thiazol-5-yl)methyl-methyl-oxo-λ6-sulfanylidene]cyanamide?
[(2-chloro-1,3-thiazol-5-yl)methyl-methyl-oxo-λ6-sulfanylidene]cyanamide has a molecular weight of 235.72 g/mol, XLogP of 1.88, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2-chloro-1,3-thiazol-5-yl)methyl-methyl-oxo-λ6-sulfanylidene]cyanamide is sourced from PubChem (CID 25170479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).