[(3-methoxyphenyl)sulfanyl-methylsulfanylmethylidene]cyanamide

C10H10N2OS2 — CID 121235175

IUPAC[(3-methoxyphenyl)sulfanyl-methylsulfanylmethylidene]cyanamide
SMILESCOc1cccc(S/C(=N/C#N)SC)c1
InChIInChI=1S/C10H10N2OS2/c1-13-8-4-3-5-9(6-8)15-10(14-2)12-7-11/h3-6H,1-2H3/b12-10+
InChIKeyVJABIZZAJSXXMK-ZRDIBKRKSA-N
MW238.34 g/mol
LogP2.99
Rot. Bonds2

About [(3-methoxyphenyl)sulfanyl-methylsulfanylmethylidene]cyanamide

[(3-methoxyphenyl)sulfanyl-methylsulfanylmethylidene]cyanamide (PubChem CID 121235175) has the molecular formula C10H10N2OS2 and a molecular weight of 238.34 g/mol. Its IUPAC name is [(3-methoxyphenyl)sulfanyl-methylsulfanylmethylidene]cyanamide.

Molecular Properties

Compound Name[(3-methoxyphenyl)sulfanyl-methylsulfanylmethylidene]cyanamide
PubChem CID121235175
Molecular FormulaC10H10N2OS2
Molecular Weight238.34 g/mol
Exact Mass238.02
IUPAC Name[(3-methoxyphenyl)sulfanyl-methylsulfanylmethylidene]cyanamide
SMILESCOc1cccc(S/C(=N/C#N)SC)c1
InChIInChI=1S/C10H10N2OS2/c1-13-8-4-3-5-9(6-8)15-10(14-2)12-7-11/h3-6H,1-2H3/b12-10+
InChIKeyVJABIZZAJSXXMK-ZRDIBKRKSA-N
XLogP2.99
TPSA45.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.34
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3-methoxyphenyl)sulfanyl-methylsulfanylmethylidene]cyanamide?
The IUPAC name of [(3-methoxyphenyl)sulfanyl-methylsulfanylmethylidene]cyanamide (CID 121235175) is [(3-methoxyphenyl)sulfanyl-methylsulfanylmethylidene]cyanamide.
What is the SMILES notation for [(3-methoxyphenyl)sulfanyl-methylsulfanylmethylidene]cyanamide?
The canonical SMILES for [(3-methoxyphenyl)sulfanyl-methylsulfanylmethylidene]cyanamide is COc1cccc(S/C(=N/C#N)SC)c1.
What is the InChIKey of [(3-methoxyphenyl)sulfanyl-methylsulfanylmethylidene]cyanamide?
The InChIKey is VJABIZZAJSXXMK-ZRDIBKRKSA-N. The full InChI is InChI=1S/C10H10N2OS2/c1-13-8-4-3-5-9(6-8)15-10(14-2)12-7-11/h3-6H,1-2H3/b12-10+.
What are the key properties of [(3-methoxyphenyl)sulfanyl-methylsulfanylmethylidene]cyanamide?
[(3-methoxyphenyl)sulfanyl-methylsulfanylmethylidene]cyanamide has a molecular weight of 238.34 g/mol, XLogP of 2.99, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3-methoxyphenyl)sulfanyl-methylsulfanylmethylidene]cyanamide is sourced from PubChem (CID 121235175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).