1,3-diisothiocyanatoadamantane

C12H14N2S2 — CID 46942271

IUPAC1,3-diisothiocyanatoadamantane
SMILESS=C=NC12CC3CC(C1)CC(N=C=S)(C3)C2
InChIInChI=1S/C12H14N2S2/c15-7-13-11-2-9-1-10(4-11)5-12(3-9,6-11)14-8-16/h9-10H,1-6H2
InChIKeyUHFJSKZPTZZAEY-UHFFFAOYSA-N
MW250.39 g/mol
LogP3.28
Rot. Bonds2

About 1,3-diisothiocyanatoadamantane

1,3-diisothiocyanatoadamantane (PubChem CID 46942271) has the molecular formula C12H14N2S2 and a molecular weight of 250.39 g/mol. Its IUPAC name is 1,3-diisothiocyanatoadamantane.

Molecular Properties

Compound Name1,3-diisothiocyanatoadamantane
PubChem CID46942271
Molecular FormulaC12H14N2S2
Molecular Weight250.39 g/mol
Exact Mass250.06
IUPAC Name1,3-diisothiocyanatoadamantane
SMILESS=C=NC12CC3CC(C1)CC(N=C=S)(C3)C2
InChIInChI=1S/C12H14N2S2/c15-7-13-11-2-9-1-10(4-11)5-12(3-9,6-11)14-8-16/h9-10H,1-6H2
InChIKeyUHFJSKZPTZZAEY-UHFFFAOYSA-N
XLogP3.28
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.39
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-diisothiocyanatoadamantane?
The IUPAC name of 1,3-diisothiocyanatoadamantane (CID 46942271) is 1,3-diisothiocyanatoadamantane.
What is the SMILES notation for 1,3-diisothiocyanatoadamantane?
The canonical SMILES for 1,3-diisothiocyanatoadamantane is S=C=NC12CC3CC(C1)CC(N=C=S)(C3)C2.
What is the InChIKey of 1,3-diisothiocyanatoadamantane?
The InChIKey is UHFJSKZPTZZAEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2S2/c15-7-13-11-2-9-1-10(4-11)5-12(3-9,6-11)14-8-16/h9-10H,1-6H2.
What are the key properties of 1,3-diisothiocyanatoadamantane?
1,3-diisothiocyanatoadamantane has a molecular weight of 250.39 g/mol, XLogP of 3.28, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diisothiocyanatoadamantane is sourced from PubChem (CID 46942271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).