(1,4-dioxonaphthalen-2-yl) carbamimidothioate

C11H8N2O2S — CID 134894772

IUPAC(1,4-dioxonaphthalen-2-yl) carbamimidothioate
SMILES[H]/N=C(\N)SC1=CC(=O)c2ccccc2C1=O
InChIInChI=1S/C11H8N2O2S/c12-11(13)16-9-5-8(14)6-3-1-2-4-7(6)10(9)15/h1-5H,(H3,12,13)
InChIKeyQQPJCEGSUFYTCE-UHFFFAOYSA-N
MW232.26 g/mol
LogP1.58
Rot. Bonds1

About (1,4-dioxonaphthalen-2-yl) carbamimidothioate

(1,4-dioxonaphthalen-2-yl) carbamimidothioate (PubChem CID 134894772) has the molecular formula C11H8N2O2S and a molecular weight of 232.26 g/mol. Its IUPAC name is (1,4-dioxonaphthalen-2-yl) carbamimidothioate.

Molecular Properties

Compound Name(1,4-dioxonaphthalen-2-yl) carbamimidothioate
PubChem CID134894772
Molecular FormulaC11H8N2O2S
Molecular Weight232.26 g/mol
Exact Mass232.03
IUPAC Name(1,4-dioxonaphthalen-2-yl) carbamimidothioate
SMILES[H]/N=C(\N)SC1=CC(=O)c2ccccc2C1=O
InChIInChI=1S/C11H8N2O2S/c12-11(13)16-9-5-8(14)6-3-1-2-4-7(6)10(9)15/h1-5H,(H3,12,13)
InChIKeyQQPJCEGSUFYTCE-UHFFFAOYSA-N
XLogP1.58
TPSA84.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.26
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1,4-dioxonaphthalen-2-yl) carbamimidothioate?
The IUPAC name of (1,4-dioxonaphthalen-2-yl) carbamimidothioate (CID 134894772) is (1,4-dioxonaphthalen-2-yl) carbamimidothioate.
What is the SMILES notation for (1,4-dioxonaphthalen-2-yl) carbamimidothioate?
The canonical SMILES for (1,4-dioxonaphthalen-2-yl) carbamimidothioate is [H]/N=C(\N)SC1=CC(=O)c2ccccc2C1=O.
What is the InChIKey of (1,4-dioxonaphthalen-2-yl) carbamimidothioate?
The InChIKey is QQPJCEGSUFYTCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N2O2S/c12-11(13)16-9-5-8(14)6-3-1-2-4-7(6)10(9)15/h1-5H,(H3,12,13).
What are the key properties of (1,4-dioxonaphthalen-2-yl) carbamimidothioate?
(1,4-dioxonaphthalen-2-yl) carbamimidothioate has a molecular weight of 232.26 g/mol, XLogP of 1.58, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1,4-dioxonaphthalen-2-yl) carbamimidothioate is sourced from PubChem (CID 134894772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).