bis(dimethylamino)methylidene-dimethylazanium thiocyanate

C8H18N4S — CID 13127974

IUPACbis(dimethylamino)methylidene-dimethylazanium thiocyanate
SMILESCN(C)C(N(C)C)=[N+](C)C.N#C[S-]
InChIInChI=1S/C7H18N3.CHNS/c1-8(2)7(9(3)4)10(5)6;2-1-3/h1-6H3;3H/q+1;/p-1
InChIKeyWOLOMGGBPRYDFH-UHFFFAOYSA-M
MW202.33 g/mol
LogP-0.25
Rot. Bonds

About bis(dimethylamino)methylidene-dimethylazanium thiocyanate

bis(dimethylamino)methylidene-dimethylazanium thiocyanate (PubChem CID 13127974) has the molecular formula C8H18N4S and a molecular weight of 202.33 g/mol. Its IUPAC name is bis(dimethylamino)methylidene-dimethylazanium thiocyanate.

Molecular Properties

Compound Namebis(dimethylamino)methylidene-dimethylazanium thiocyanate
PubChem CID13127974
Molecular FormulaC8H18N4S
Molecular Weight202.33 g/mol
Exact Mass202.13
IUPAC Namebis(dimethylamino)methylidene-dimethylazanium thiocyanate
SMILESCN(C)C(N(C)C)=[N+](C)C.N#C[S-]
InChIInChI=1S/C7H18N3.CHNS/c1-8(2)7(9(3)4)10(5)6;2-1-3/h1-6H3;3H/q+1;/p-1
InChIKeyWOLOMGGBPRYDFH-UHFFFAOYSA-M
XLogP-0.25
TPSA33.28 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.33
LogP ≤ 5-0.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(dimethylamino)methylidene-dimethylazanium thiocyanate?
The IUPAC name of bis(dimethylamino)methylidene-dimethylazanium thiocyanate (CID 13127974) is bis(dimethylamino)methylidene-dimethylazanium thiocyanate.
What is the SMILES notation for bis(dimethylamino)methylidene-dimethylazanium thiocyanate?
The canonical SMILES for bis(dimethylamino)methylidene-dimethylazanium thiocyanate is CN(C)C(N(C)C)=[N+](C)C.N#C[S-].
What is the InChIKey of bis(dimethylamino)methylidene-dimethylazanium thiocyanate?
The InChIKey is WOLOMGGBPRYDFH-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H18N3.CHNS/c1-8(2)7(9(3)4)10(5)6;2-1-3/h1-6H3;3H/q+1;/p-1.
What are the key properties of bis(dimethylamino)methylidene-dimethylazanium thiocyanate?
bis(dimethylamino)methylidene-dimethylazanium thiocyanate has a molecular weight of 202.33 g/mol, XLogP of -0.25, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis(dimethylamino)methylidene-dimethylazanium thiocyanate is sourced from PubChem (CID 13127974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).