isothiocyanato carbamimidate

C2H3N3OS — CID 88817928

IUPACisothiocyanato carbamimidate
SMILES[H]/N=C(/N)ON=C=S
InChIInChI=1S/C2H3N3OS/c3-2(4)6-5-1-7/h(H3,3,4)
InChIKeyXAUQEZOZIKPPLL-UHFFFAOYSA-N
MW117.13 g/mol
LogP-0.09
Rot. Bonds1

About isothiocyanato carbamimidate

isothiocyanato carbamimidate (PubChem CID 88817928) has the molecular formula C2H3N3OS and a molecular weight of 117.13 g/mol. Its IUPAC name is isothiocyanato carbamimidate.

Molecular Properties

Compound Nameisothiocyanato carbamimidate
PubChem CID88817928
Molecular FormulaC2H3N3OS
Molecular Weight117.13 g/mol
Exact Mass117.00
IUPAC Nameisothiocyanato carbamimidate
SMILES[H]/N=C(/N)ON=C=S
InChIInChI=1S/C2H3N3OS/c3-2(4)6-5-1-7/h(H3,3,4)
InChIKeyXAUQEZOZIKPPLL-UHFFFAOYSA-N
XLogP-0.09
TPSA71.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500117.13
LogP ≤ 5-0.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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 isothiocyanato carbamimidate?
The IUPAC name of isothiocyanato carbamimidate (CID 88817928) is isothiocyanato carbamimidate.
What is the SMILES notation for isothiocyanato carbamimidate?
The canonical SMILES for isothiocyanato carbamimidate is [H]/N=C(/N)ON=C=S.
What is the InChIKey of isothiocyanato carbamimidate?
The InChIKey is XAUQEZOZIKPPLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H3N3OS/c3-2(4)6-5-1-7/h(H3,3,4).
What are the key properties of isothiocyanato carbamimidate?
isothiocyanato carbamimidate has a molecular weight of 117.13 g/mol, XLogP of -0.09, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for isothiocyanato carbamimidate is sourced from PubChem (CID 88817928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).