3-sulfanylidenecyclohexa-1,5-diene-1-carboximidamide

C7H8N2S — CID 87956727

IUPAC3-sulfanylidenecyclohexa-1,5-diene-1-carboximidamide
SMILES[H]/N=C(\N)C1=CC(=S)CC=C1
InChIInChI=1S/C7H8N2S/c8-7(9)5-2-1-3-6(10)4-5/h1-2,4H,3H2,(H3,8,9)
InChIKeyYFIUBHMAGIDYCY-UHFFFAOYSA-N
MW152.22 g/mol
LogP1.18
Rot. Bonds1

About 3-sulfanylidenecyclohexa-1,5-diene-1-carboximidamide

3-sulfanylidenecyclohexa-1,5-diene-1-carboximidamide (PubChem CID 87956727) has the molecular formula C7H8N2S and a molecular weight of 152.22 g/mol. Its IUPAC name is 3-sulfanylidenecyclohexa-1,5-diene-1-carboximidamide.

Molecular Properties

Compound Name3-sulfanylidenecyclohexa-1,5-diene-1-carboximidamide
PubChem CID87956727
Molecular FormulaC7H8N2S
Molecular Weight152.22 g/mol
Exact Mass152.04
IUPAC Name3-sulfanylidenecyclohexa-1,5-diene-1-carboximidamide
SMILES[H]/N=C(\N)C1=CC(=S)CC=C1
InChIInChI=1S/C7H8N2S/c8-7(9)5-2-1-3-6(10)4-5/h1-2,4H,3H2,(H3,8,9)
InChIKeyYFIUBHMAGIDYCY-UHFFFAOYSA-N
XLogP1.18
TPSA49.87 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.22
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-sulfanylidenecyclohexa-1,5-diene-1-carboximidamide?
The IUPAC name of 3-sulfanylidenecyclohexa-1,5-diene-1-carboximidamide (CID 87956727) is 3-sulfanylidenecyclohexa-1,5-diene-1-carboximidamide.
What is the SMILES notation for 3-sulfanylidenecyclohexa-1,5-diene-1-carboximidamide?
The canonical SMILES for 3-sulfanylidenecyclohexa-1,5-diene-1-carboximidamide is [H]/N=C(\N)C1=CC(=S)CC=C1.
What is the InChIKey of 3-sulfanylidenecyclohexa-1,5-diene-1-carboximidamide?
The InChIKey is YFIUBHMAGIDYCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2S/c8-7(9)5-2-1-3-6(10)4-5/h1-2,4H,3H2,(H3,8,9).
What are the key properties of 3-sulfanylidenecyclohexa-1,5-diene-1-carboximidamide?
3-sulfanylidenecyclohexa-1,5-diene-1-carboximidamide has a molecular weight of 152.22 g/mol, XLogP of 1.18, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-sulfanylidenecyclohexa-1,5-diene-1-carboximidamide is sourced from PubChem (CID 87956727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).