[(4,6-dimethylpyrimidin-2-yl)sulfanylmethylsulfanyl-methylsulfanylmethylidene]cyanamide

C10H12N4S3 — CID 2761226

IUPAC[(4,6-dimethylpyrimidin-2-yl)sulfanylmethylsulfanyl-methylsulfanylmethylidene]cyanamide
SMILESCS/C(=N\C#N)SCSc1nc(C)cc(C)n1
InChIInChI=1S/C10H12N4S3/c1-7-4-8(2)14-9(13-7)16-6-17-10(15-3)12-5-11/h4H,6H2,1-3H3/b12-10+
InChIKeyXFILWIUYFBQEOA-ZRDIBKRKSA-N
MW284.44 g/mol
LogP3.08
Rot. Bonds3

About [(4,6-dimethylpyrimidin-2-yl)sulfanylmethylsulfanyl-methylsulfanylmethylidene]cyanamide

[(4,6-dimethylpyrimidin-2-yl)sulfanylmethylsulfanyl-methylsulfanylmethylidene]cyanamide (PubChem CID 2761226) has the molecular formula C10H12N4S3 and a molecular weight of 284.44 g/mol. Its IUPAC name is [(4,6-dimethylpyrimidin-2-yl)sulfanylmethylsulfanyl-methylsulfanylmethylidene]cyanamide.

Molecular Properties

Compound Name[(4,6-dimethylpyrimidin-2-yl)sulfanylmethylsulfanyl-methylsulfanylmethylidene]cyanamide
PubChem CID2761226
Molecular FormulaC10H12N4S3
Molecular Weight284.44 g/mol
Exact Mass284.02
IUPAC Name[(4,6-dimethylpyrimidin-2-yl)sulfanylmethylsulfanyl-methylsulfanylmethylidene]cyanamide
SMILESCS/C(=N\C#N)SCSc1nc(C)cc(C)n1
InChIInChI=1S/C10H12N4S3/c1-7-4-8(2)14-9(13-7)16-6-17-10(15-3)12-5-11/h4H,6H2,1-3H3/b12-10+
InChIKeyXFILWIUYFBQEOA-ZRDIBKRKSA-N
XLogP3.08
TPSA61.93 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.44
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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 [(4,6-dimethylpyrimidin-2-yl)sulfanylmethylsulfanyl-methylsulfanylmethylidene]cyanamide?
The IUPAC name of [(4,6-dimethylpyrimidin-2-yl)sulfanylmethylsulfanyl-methylsulfanylmethylidene]cyanamide (CID 2761226) is [(4,6-dimethylpyrimidin-2-yl)sulfanylmethylsulfanyl-methylsulfanylmethylidene]cyanamide.
What is the SMILES notation for [(4,6-dimethylpyrimidin-2-yl)sulfanylmethylsulfanyl-methylsulfanylmethylidene]cyanamide?
The canonical SMILES for [(4,6-dimethylpyrimidin-2-yl)sulfanylmethylsulfanyl-methylsulfanylmethylidene]cyanamide is CS/C(=N\C#N)SCSc1nc(C)cc(C)n1.
What is the InChIKey of [(4,6-dimethylpyrimidin-2-yl)sulfanylmethylsulfanyl-methylsulfanylmethylidene]cyanamide?
The InChIKey is XFILWIUYFBQEOA-ZRDIBKRKSA-N. The full InChI is InChI=1S/C10H12N4S3/c1-7-4-8(2)14-9(13-7)16-6-17-10(15-3)12-5-11/h4H,6H2,1-3H3/b12-10+.
What are the key properties of [(4,6-dimethylpyrimidin-2-yl)sulfanylmethylsulfanyl-methylsulfanylmethylidene]cyanamide?
[(4,6-dimethylpyrimidin-2-yl)sulfanylmethylsulfanyl-methylsulfanylmethylidene]cyanamide has a molecular weight of 284.44 g/mol, XLogP of 3.08, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(4,6-dimethylpyrimidin-2-yl)sulfanylmethylsulfanyl-methylsulfanylmethylidene]cyanamide is sourced from PubChem (CID 2761226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).