4-amino-3-sulfanylidenecyclohexene-1-carbonitrile

C7H8N2S — CID 123686727

IUPAC4-amino-3-sulfanylidenecyclohexene-1-carbonitrile
SMILESN#CC1=CC(=S)C(N)CC1
InChIInChI=1S/C7H8N2S/c8-4-5-1-2-6(9)7(10)3-5/h3,6H,1-2,9H2
InChIKeyOSBYIKYLQRGWJI-UHFFFAOYSA-N
MW152.22 g/mol
LogP0.93
Rot. Bonds

About 4-amino-3-sulfanylidenecyclohexene-1-carbonitrile

4-amino-3-sulfanylidenecyclohexene-1-carbonitrile (PubChem CID 123686727) has the molecular formula C7H8N2S and a molecular weight of 152.22 g/mol. Its IUPAC name is 4-amino-3-sulfanylidenecyclohexene-1-carbonitrile.

Molecular Properties

Compound Name4-amino-3-sulfanylidenecyclohexene-1-carbonitrile
PubChem CID123686727
Molecular FormulaC7H8N2S
Molecular Weight152.22 g/mol
Exact Mass152.04
IUPAC Name4-amino-3-sulfanylidenecyclohexene-1-carbonitrile
SMILESN#CC1=CC(=S)C(N)CC1
InChIInChI=1S/C7H8N2S/c8-4-5-1-2-6(9)7(10)3-5/h3,6H,1-2,9H2
InChIKeyOSBYIKYLQRGWJI-UHFFFAOYSA-N
XLogP0.93
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.22
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-amino-3-sulfanylidenecyclohexene-1-carbonitrile?
The IUPAC name of 4-amino-3-sulfanylidenecyclohexene-1-carbonitrile (CID 123686727) is 4-amino-3-sulfanylidenecyclohexene-1-carbonitrile.
What is the SMILES notation for 4-amino-3-sulfanylidenecyclohexene-1-carbonitrile?
The canonical SMILES for 4-amino-3-sulfanylidenecyclohexene-1-carbonitrile is N#CC1=CC(=S)C(N)CC1.
What is the InChIKey of 4-amino-3-sulfanylidenecyclohexene-1-carbonitrile?
The InChIKey is OSBYIKYLQRGWJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2S/c8-4-5-1-2-6(9)7(10)3-5/h3,6H,1-2,9H2.
What are the key properties of 4-amino-3-sulfanylidenecyclohexene-1-carbonitrile?
4-amino-3-sulfanylidenecyclohexene-1-carbonitrile has a molecular weight of 152.22 g/mol, XLogP of 0.93, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-sulfanylidenecyclohexene-1-carbonitrile is sourced from PubChem (CID 123686727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).