methyl N-[(E)-pyridin-2-ylmethylideneamino]carbamodithioate

C8H9N3S2 — CID 6789060

IUPACmethyl N-[(E)-pyridin-2-ylmethylideneamino]carbamodithioate
SMILESCSC(=S)N/N=C/c1ccccn1
InChIInChI=1S/C8H9N3S2/c1-13-8(12)11-10-6-7-4-2-3-5-9-7/h2-6H,1H3,(H,11,12)/b10-6+
InChIKeyYLAWGUKUAFQSDH-UXBLZVDNSA-N
MW211.32 g/mol
LogP1.65
Rot. Bonds2

About methyl N-[(E)-pyridin-2-ylmethylideneamino]carbamodithioate

methyl N-[(E)-pyridin-2-ylmethylideneamino]carbamodithioate (PubChem CID 6789060) has the molecular formula C8H9N3S2 and a molecular weight of 211.32 g/mol. Its IUPAC name is methyl N-[(E)-pyridin-2-ylmethylideneamino]carbamodithioate.

Molecular Properties

Compound Namemethyl N-[(E)-pyridin-2-ylmethylideneamino]carbamodithioate
PubChem CID6789060
Molecular FormulaC8H9N3S2
Molecular Weight211.32 g/mol
Exact Mass211.02
IUPAC Namemethyl N-[(E)-pyridin-2-ylmethylideneamino]carbamodithioate
SMILESCSC(=S)N/N=C/c1ccccn1
InChIInChI=1S/C8H9N3S2/c1-13-8(12)11-10-6-7-4-2-3-5-9-7/h2-6H,1H3,(H,11,12)/b10-6+
InChIKeyYLAWGUKUAFQSDH-UXBLZVDNSA-N
XLogP1.65
TPSA37.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.32
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(E)-pyridin-2-ylmethylideneamino]carbamodithioate?
The IUPAC name of methyl N-[(E)-pyridin-2-ylmethylideneamino]carbamodithioate (CID 6789060) is methyl N-[(E)-pyridin-2-ylmethylideneamino]carbamodithioate.
What is the SMILES notation for methyl N-[(E)-pyridin-2-ylmethylideneamino]carbamodithioate?
The canonical SMILES for methyl N-[(E)-pyridin-2-ylmethylideneamino]carbamodithioate is CSC(=S)N/N=C/c1ccccn1.
What is the InChIKey of methyl N-[(E)-pyridin-2-ylmethylideneamino]carbamodithioate?
The InChIKey is YLAWGUKUAFQSDH-UXBLZVDNSA-N. The full InChI is InChI=1S/C8H9N3S2/c1-13-8(12)11-10-6-7-4-2-3-5-9-7/h2-6H,1H3,(H,11,12)/b10-6+.
What are the key properties of methyl N-[(E)-pyridin-2-ylmethylideneamino]carbamodithioate?
methyl N-[(E)-pyridin-2-ylmethylideneamino]carbamodithioate has a molecular weight of 211.32 g/mol, XLogP of 1.65, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(E)-pyridin-2-ylmethylideneamino]carbamodithioate is sourced from PubChem (CID 6789060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).