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

C7H9ClN4OS2 — CID 44555954

IUPAC[[(2-chloro-1,3-thiazol-5-yl)methyl-methylamino]-methyl-oxo-λ6-sulfanylidene]cyanamide
SMILESCN(Cc1cnc(Cl)s1)S(C)(=O)=NC#N
InChIInChI=1S/C7H9ClN4OS2/c1-12(15(2,13)11-5-9)4-6-3-10-7(8)14-6/h3H,4H2,1-2H3
InChIKeyGLJNITFWTOZOPJ-UHFFFAOYSA-N
MW264.76 g/mol
LogP1.72
Rot. Bonds3

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

[[(2-chloro-1,3-thiazol-5-yl)methyl-methylamino]-methyl-oxo-λ6-sulfanylidene]cyanamide (PubChem CID 44555954) has the molecular formula C7H9ClN4OS2 and a molecular weight of 264.76 g/mol. Its IUPAC name is [[(2-chloro-1,3-thiazol-5-yl)methyl-methylamino]-methyl-oxo-λ6-sulfanylidene]cyanamide.

Molecular Properties

Compound Name[[(2-chloro-1,3-thiazol-5-yl)methyl-methylamino]-methyl-oxo-λ6-sulfanylidene]cyanamide
PubChem CID44555954
Molecular FormulaC7H9ClN4OS2
Molecular Weight264.76 g/mol
Exact Mass263.99
IUPAC Name[[(2-chloro-1,3-thiazol-5-yl)methyl-methylamino]-methyl-oxo-λ6-sulfanylidene]cyanamide
SMILESCN(Cc1cnc(Cl)s1)S(C)(=O)=NC#N
InChIInChI=1S/C7H9ClN4OS2/c1-12(15(2,13)11-5-9)4-6-3-10-7(8)14-6/h3H,4H2,1-2H3
InChIKeyGLJNITFWTOZOPJ-UHFFFAOYSA-N
XLogP1.72
TPSA69.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.76
LogP ≤ 51.72
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-methylamino]-methyl-oxo-λ6-sulfanylidene]cyanamide?
The IUPAC name of [[(2-chloro-1,3-thiazol-5-yl)methyl-methylamino]-methyl-oxo-λ6-sulfanylidene]cyanamide (CID 44555954) is [[(2-chloro-1,3-thiazol-5-yl)methyl-methylamino]-methyl-oxo-λ6-sulfanylidene]cyanamide.
What is the SMILES notation for [[(2-chloro-1,3-thiazol-5-yl)methyl-methylamino]-methyl-oxo-λ6-sulfanylidene]cyanamide?
The canonical SMILES for [[(2-chloro-1,3-thiazol-5-yl)methyl-methylamino]-methyl-oxo-λ6-sulfanylidene]cyanamide is CN(Cc1cnc(Cl)s1)S(C)(=O)=NC#N.
What is the InChIKey of [[(2-chloro-1,3-thiazol-5-yl)methyl-methylamino]-methyl-oxo-λ6-sulfanylidene]cyanamide?
The InChIKey is GLJNITFWTOZOPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9ClN4OS2/c1-12(15(2,13)11-5-9)4-6-3-10-7(8)14-6/h3H,4H2,1-2H3.
What are the key properties of [[(2-chloro-1,3-thiazol-5-yl)methyl-methylamino]-methyl-oxo-λ6-sulfanylidene]cyanamide?
[[(2-chloro-1,3-thiazol-5-yl)methyl-methylamino]-methyl-oxo-λ6-sulfanylidene]cyanamide has a molecular weight of 264.76 g/mol, XLogP of 1.72, 3 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-methylamino]-methyl-oxo-λ6-sulfanylidene]cyanamide is sourced from PubChem (CID 44555954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).