[(6-iodo-3-pyridinyl)methyl-methyl-oxo-λ6-sulfanylidene]cyanamide

C8H8IN3OS — CID 122692123

IUPAC[(6-iodo-3-pyridinyl)methyl-methyl-oxo-λ6-sulfanylidene]cyanamide
SMILESCS(=O)(Cc1ccc(I)nc1)=NC#N
InChIInChI=1S/C8H8IN3OS/c1-14(13,12-6-10)5-7-2-3-8(9)11-4-7/h2-4H,5H2,1H3
InChIKeyGECQHGXNAVTSAR-UHFFFAOYSA-N
MW321.14 g/mol
LogP1.77
Rot. Bonds2

About [(6-iodo-3-pyridinyl)methyl-methyl-oxo-λ6-sulfanylidene]cyanamide

[(6-iodo-3-pyridinyl)methyl-methyl-oxo-λ6-sulfanylidene]cyanamide (PubChem CID 122692123) has the molecular formula C8H8IN3OS and a molecular weight of 321.14 g/mol. Its IUPAC name is [(6-iodo-3-pyridinyl)methyl-methyl-oxo-λ6-sulfanylidene]cyanamide.

Molecular Properties

Compound Name[(6-iodo-3-pyridinyl)methyl-methyl-oxo-λ6-sulfanylidene]cyanamide
PubChem CID122692123
Molecular FormulaC8H8IN3OS
Molecular Weight321.14 g/mol
Exact Mass320.94
IUPAC Name[(6-iodo-3-pyridinyl)methyl-methyl-oxo-λ6-sulfanylidene]cyanamide
SMILESCS(=O)(Cc1ccc(I)nc1)=NC#N
InChIInChI=1S/C8H8IN3OS/c1-14(13,12-6-10)5-7-2-3-8(9)11-4-7/h2-4H,5H2,1H3
InChIKeyGECQHGXNAVTSAR-UHFFFAOYSA-N
XLogP1.77
TPSA66.11 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.14
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(6-iodo-3-pyridinyl)methyl-methyl-oxo-λ6-sulfanylidene]cyanamide?
The IUPAC name of [(6-iodo-3-pyridinyl)methyl-methyl-oxo-λ6-sulfanylidene]cyanamide (CID 122692123) is [(6-iodo-3-pyridinyl)methyl-methyl-oxo-λ6-sulfanylidene]cyanamide.
What is the SMILES notation for [(6-iodo-3-pyridinyl)methyl-methyl-oxo-λ6-sulfanylidene]cyanamide?
The canonical SMILES for [(6-iodo-3-pyridinyl)methyl-methyl-oxo-λ6-sulfanylidene]cyanamide is CS(=O)(Cc1ccc(I)nc1)=NC#N.
What is the InChIKey of [(6-iodo-3-pyridinyl)methyl-methyl-oxo-λ6-sulfanylidene]cyanamide?
The InChIKey is GECQHGXNAVTSAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8IN3OS/c1-14(13,12-6-10)5-7-2-3-8(9)11-4-7/h2-4H,5H2,1H3.
What are the key properties of [(6-iodo-3-pyridinyl)methyl-methyl-oxo-λ6-sulfanylidene]cyanamide?
[(6-iodo-3-pyridinyl)methyl-methyl-oxo-λ6-sulfanylidene]cyanamide has a molecular weight of 321.14 g/mol, XLogP of 1.77, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(6-iodo-3-pyridinyl)methyl-methyl-oxo-λ6-sulfanylidene]cyanamide is sourced from PubChem (CID 122692123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).