naphthalen-1-ylcarbamodithioic acid

C11H9NS2 — CID 2779945

IUPACnaphthalen-1-ylcarbamodithioic acid
SMILESS=C(S)Nc1cccc2ccccc12
InChIInChI=1S/C11H9NS2/c13-11(14)12-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,(H2,12,13,14)
InChIKeyXCQAZQYBHOUKMW-UHFFFAOYSA-N
MW219.33 g/mol
LogP3.47
Rot. Bonds1

About naphthalen-1-ylcarbamodithioic acid

naphthalen-1-ylcarbamodithioic acid (PubChem CID 2779945) has the molecular formula C11H9NS2 and a molecular weight of 219.33 g/mol. Its IUPAC name is naphthalen-1-ylcarbamodithioic acid.

Molecular Properties

Compound Namenaphthalen-1-ylcarbamodithioic acid
PubChem CID2779945
Molecular FormulaC11H9NS2
Molecular Weight219.33 g/mol
Exact Mass219.02
IUPAC Namenaphthalen-1-ylcarbamodithioic acid
SMILESS=C(S)Nc1cccc2ccccc12
InChIInChI=1S/C11H9NS2/c13-11(14)12-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,(H2,12,13,14)
InChIKeyXCQAZQYBHOUKMW-UHFFFAOYSA-N
XLogP3.47
TPSA12.03 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.33
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of naphthalen-1-ylcarbamodithioic acid?
The IUPAC name of naphthalen-1-ylcarbamodithioic acid (CID 2779945) is naphthalen-1-ylcarbamodithioic acid.
What is the SMILES notation for naphthalen-1-ylcarbamodithioic acid?
The canonical SMILES for naphthalen-1-ylcarbamodithioic acid is S=C(S)Nc1cccc2ccccc12.
What is the InChIKey of naphthalen-1-ylcarbamodithioic acid?
The InChIKey is XCQAZQYBHOUKMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NS2/c13-11(14)12-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,(H2,12,13,14).
What are the key properties of naphthalen-1-ylcarbamodithioic acid?
naphthalen-1-ylcarbamodithioic acid has a molecular weight of 219.33 g/mol, XLogP of 3.47, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for naphthalen-1-ylcarbamodithioic acid is sourced from PubChem (CID 2779945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).