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

C8H11N3OS2 — CID 58183120

IUPAC[methyl-[1-(2-methyl-1,3-thiazol-5-yl)ethyl]-oxo-λ6-sulfanylidene]cyanamide
SMILESCc1ncc(C(C)S(C)(=O)=NC#N)s1
InChIInChI=1S/C8H11N3OS2/c1-6(14(3,12)11-5-9)8-4-10-7(2)13-8/h4,6H,1-3H3
InChIKeyROQYPCKJQHOZTQ-UHFFFAOYSA-N
MW229.33 g/mol
LogP2.09
Rot. Bonds2

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

[methyl-[1-(2-methyl-1,3-thiazol-5-yl)ethyl]-oxo-λ6-sulfanylidene]cyanamide (PubChem CID 58183120) has the molecular formula C8H11N3OS2 and a molecular weight of 229.33 g/mol. Its IUPAC name is [methyl-[1-(2-methyl-1,3-thiazol-5-yl)ethyl]-oxo-λ6-sulfanylidene]cyanamide.

Molecular Properties

Compound Name[methyl-[1-(2-methyl-1,3-thiazol-5-yl)ethyl]-oxo-λ6-sulfanylidene]cyanamide
PubChem CID58183120
Molecular FormulaC8H11N3OS2
Molecular Weight229.33 g/mol
Exact Mass229.03
IUPAC Name[methyl-[1-(2-methyl-1,3-thiazol-5-yl)ethyl]-oxo-λ6-sulfanylidene]cyanamide
SMILESCc1ncc(C(C)S(C)(=O)=NC#N)s1
InChIInChI=1S/C8H11N3OS2/c1-6(14(3,12)11-5-9)8-4-10-7(2)13-8/h4,6H,1-3H3
InChIKeyROQYPCKJQHOZTQ-UHFFFAOYSA-N
XLogP2.09
TPSA66.11 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.33
LogP ≤ 52.09
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 [methyl-[1-(2-methyl-1,3-thiazol-5-yl)ethyl]-oxo-λ6-sulfanylidene]cyanamide?
The IUPAC name of [methyl-[1-(2-methyl-1,3-thiazol-5-yl)ethyl]-oxo-λ6-sulfanylidene]cyanamide (CID 58183120) is [methyl-[1-(2-methyl-1,3-thiazol-5-yl)ethyl]-oxo-λ6-sulfanylidene]cyanamide.
What is the SMILES notation for [methyl-[1-(2-methyl-1,3-thiazol-5-yl)ethyl]-oxo-λ6-sulfanylidene]cyanamide?
The canonical SMILES for [methyl-[1-(2-methyl-1,3-thiazol-5-yl)ethyl]-oxo-λ6-sulfanylidene]cyanamide is Cc1ncc(C(C)S(C)(=O)=NC#N)s1.
What is the InChIKey of [methyl-[1-(2-methyl-1,3-thiazol-5-yl)ethyl]-oxo-λ6-sulfanylidene]cyanamide?
The InChIKey is ROQYPCKJQHOZTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3OS2/c1-6(14(3,12)11-5-9)8-4-10-7(2)13-8/h4,6H,1-3H3.
What are the key properties of [methyl-[1-(2-methyl-1,3-thiazol-5-yl)ethyl]-oxo-λ6-sulfanylidene]cyanamide?
[methyl-[1-(2-methyl-1,3-thiazol-5-yl)ethyl]-oxo-λ6-sulfanylidene]cyanamide has a molecular weight of 229.33 g/mol, XLogP of 2.09, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [methyl-[1-(2-methyl-1,3-thiazol-5-yl)ethyl]-oxo-λ6-sulfanylidene]cyanamide is sourced from PubChem (CID 58183120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).