methyl N-cyano-N'-[2-[[(cyanoamino)-methylsulfanylmethylidene]amino]ethyl]carbamimidothioate

C8H12N6S2 — CID 3123826

IUPACmethyl N-cyano-N'-[2-[[(cyanoamino)-methylsulfanylmethylidene]amino]ethyl]carbamimidothioate
SMILESCS/C(=N\CC/N=C(/NC#N)SC)NC#N
InChIInChI=1S/C8H12N6S2/c1-15-7(13-5-9)11-3-4-12-8(16-2)14-6-10/h3-4H2,1-2H3,(H,11,13)(H,12,14)
InChIKeyGQGGZGFLFFREGM-UHFFFAOYSA-N
MW256.36 g/mol
LogP0.57
Rot. Bonds3

About methyl N-cyano-N'-[2-[[(cyanoamino)-methylsulfanylmethylidene]amino]ethyl]carbamimidothioate

methyl N-cyano-N'-[2-[[(cyanoamino)-methylsulfanylmethylidene]amino]ethyl]carbamimidothioate (PubChem CID 3123826) has the molecular formula C8H12N6S2 and a molecular weight of 256.36 g/mol. Its IUPAC name is methyl N-cyano-N'-[2-[[(cyanoamino)-methylsulfanylmethylidene]amino]ethyl]carbamimidothioate.

Molecular Properties

Compound Namemethyl N-cyano-N'-[2-[[(cyanoamino)-methylsulfanylmethylidene]amino]ethyl]carbamimidothioate
PubChem CID3123826
Molecular FormulaC8H12N6S2
Molecular Weight256.36 g/mol
Exact Mass256.06
IUPAC Namemethyl N-cyano-N'-[2-[[(cyanoamino)-methylsulfanylmethylidene]amino]ethyl]carbamimidothioate
SMILESCS/C(=N\CC/N=C(/NC#N)SC)NC#N
InChIInChI=1S/C8H12N6S2/c1-15-7(13-5-9)11-3-4-12-8(16-2)14-6-10/h3-4H2,1-2H3,(H,11,13)(H,12,14)
InChIKeyGQGGZGFLFFREGM-UHFFFAOYSA-N
XLogP0.57
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.36
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', '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 methyl N-cyano-N'-[2-[[(cyanoamino)-methylsulfanylmethylidene]amino]ethyl]carbamimidothioate?
The IUPAC name of methyl N-cyano-N'-[2-[[(cyanoamino)-methylsulfanylmethylidene]amino]ethyl]carbamimidothioate (CID 3123826) is methyl N-cyano-N'-[2-[[(cyanoamino)-methylsulfanylmethylidene]amino]ethyl]carbamimidothioate.
What is the SMILES notation for methyl N-cyano-N'-[2-[[(cyanoamino)-methylsulfanylmethylidene]amino]ethyl]carbamimidothioate?
The canonical SMILES for methyl N-cyano-N'-[2-[[(cyanoamino)-methylsulfanylmethylidene]amino]ethyl]carbamimidothioate is CS/C(=N\CC/N=C(/NC#N)SC)NC#N.
What is the InChIKey of methyl N-cyano-N'-[2-[[(cyanoamino)-methylsulfanylmethylidene]amino]ethyl]carbamimidothioate?
The InChIKey is GQGGZGFLFFREGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N6S2/c1-15-7(13-5-9)11-3-4-12-8(16-2)14-6-10/h3-4H2,1-2H3,(H,11,13)(H,12,14).
What are the key properties of methyl N-cyano-N'-[2-[[(cyanoamino)-methylsulfanylmethylidene]amino]ethyl]carbamimidothioate?
methyl N-cyano-N'-[2-[[(cyanoamino)-methylsulfanylmethylidene]amino]ethyl]carbamimidothioate has a molecular weight of 256.36 g/mol, XLogP of 0.57, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-cyano-N'-[2-[[(cyanoamino)-methylsulfanylmethylidene]amino]ethyl]carbamimidothioate is sourced from PubChem (CID 3123826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).