4-sulfanylidenecyclohexa-1,5-diene-1-carboxamide

C7H7NOS — CID 88814535

IUPAC4-sulfanylidenecyclohexa-1,5-diene-1-carboxamide
SMILESNC(=O)C1=CCC(=S)C=C1
InChIInChI=1S/C7H7NOS/c8-7(9)5-1-3-6(10)4-2-5/h1-3H,4H2,(H2,8,9)
InChIKeyYEYSOJXXRITNFV-UHFFFAOYSA-N
MW153.21 g/mol
LogP0.73
Rot. Bonds1

About 4-sulfanylidenecyclohexa-1,5-diene-1-carboxamide

4-sulfanylidenecyclohexa-1,5-diene-1-carboxamide (PubChem CID 88814535) has the molecular formula C7H7NOS and a molecular weight of 153.21 g/mol. Its IUPAC name is 4-sulfanylidenecyclohexa-1,5-diene-1-carboxamide.

Molecular Properties

Compound Name4-sulfanylidenecyclohexa-1,5-diene-1-carboxamide
PubChem CID88814535
Molecular FormulaC7H7NOS
Molecular Weight153.21 g/mol
Exact Mass153.02
IUPAC Name4-sulfanylidenecyclohexa-1,5-diene-1-carboxamide
SMILESNC(=O)C1=CCC(=S)C=C1
InChIInChI=1S/C7H7NOS/c8-7(9)5-1-3-6(10)4-2-5/h1-3H,4H2,(H2,8,9)
InChIKeyYEYSOJXXRITNFV-UHFFFAOYSA-N
XLogP0.73
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.21
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-sulfanylidenecyclohexa-1,5-diene-1-carboxamide?
The IUPAC name of 4-sulfanylidenecyclohexa-1,5-diene-1-carboxamide (CID 88814535) is 4-sulfanylidenecyclohexa-1,5-diene-1-carboxamide.
What is the SMILES notation for 4-sulfanylidenecyclohexa-1,5-diene-1-carboxamide?
The canonical SMILES for 4-sulfanylidenecyclohexa-1,5-diene-1-carboxamide is NC(=O)C1=CCC(=S)C=C1.
What is the InChIKey of 4-sulfanylidenecyclohexa-1,5-diene-1-carboxamide?
The InChIKey is YEYSOJXXRITNFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NOS/c8-7(9)5-1-3-6(10)4-2-5/h1-3H,4H2,(H2,8,9).
What are the key properties of 4-sulfanylidenecyclohexa-1,5-diene-1-carboxamide?
4-sulfanylidenecyclohexa-1,5-diene-1-carboxamide has a molecular weight of 153.21 g/mol, XLogP of 0.73, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-sulfanylidenecyclohexa-1,5-diene-1-carboxamide is sourced from PubChem (CID 88814535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).