N-isothiocyanato-1-sulfanylidenemethanimine

C2N2S2 — CID 87336457

IUPACN-isothiocyanato-1-sulfanylidenemethanimine
SMILESS=C=NN=C=S
InChIInChI=1S/C2N2S2/c5-1-3-4-2-6
InChIKeyROPDGEPZBSWGHH-UHFFFAOYSA-N
MW116.17 g/mol
LogP1.11
Rot. Bonds1

About N-isothiocyanato-1-sulfanylidenemethanimine

N-isothiocyanato-1-sulfanylidenemethanimine (PubChem CID 87336457) has the molecular formula C2N2S2 and a molecular weight of 116.17 g/mol. Its IUPAC name is N-isothiocyanato-1-sulfanylidenemethanimine.

Molecular Properties

Compound NameN-isothiocyanato-1-sulfanylidenemethanimine
PubChem CID87336457
Molecular FormulaC2N2S2
Molecular Weight116.17 g/mol
Exact Mass115.95
IUPAC NameN-isothiocyanato-1-sulfanylidenemethanimine
SMILESS=C=NN=C=S
InChIInChI=1S/C2N2S2/c5-1-3-4-2-6
InChIKeyROPDGEPZBSWGHH-UHFFFAOYSA-N
XLogP1.11
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500116.17
LogP ≤ 51.11
H-Bond Donors ≤ 50
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 N-isothiocyanato-1-sulfanylidenemethanimine?
The IUPAC name of N-isothiocyanato-1-sulfanylidenemethanimine (CID 87336457) is N-isothiocyanato-1-sulfanylidenemethanimine.
What is the SMILES notation for N-isothiocyanato-1-sulfanylidenemethanimine?
The canonical SMILES for N-isothiocyanato-1-sulfanylidenemethanimine is S=C=NN=C=S.
What is the InChIKey of N-isothiocyanato-1-sulfanylidenemethanimine?
The InChIKey is ROPDGEPZBSWGHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C2N2S2/c5-1-3-4-2-6.
What are the key properties of N-isothiocyanato-1-sulfanylidenemethanimine?
N-isothiocyanato-1-sulfanylidenemethanimine has a molecular weight of 116.17 g/mol, XLogP of 1.11, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-isothiocyanato-1-sulfanylidenemethanimine is sourced from PubChem (CID 87336457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).