anilinocarbamodithioic acid

C7H8N2S2 — CID 3005602

IUPACanilinocarbamodithioic acid
SMILESS=C(S)NNc1ccccc1
InChIInChI=1S/C7H8N2S2/c10-7(11)9-8-6-4-2-1-3-5-6/h1-5,8H,(H2,9,10,11)
InChIKeyAHXKSXLKMOANIS-UHFFFAOYSA-N
MW184.29 g/mol
LogP1.82
Rot. Bonds2

About anilinocarbamodithioic acid

anilinocarbamodithioic acid (PubChem CID 3005602) has the molecular formula C7H8N2S2 and a molecular weight of 184.29 g/mol. Its IUPAC name is anilinocarbamodithioic acid.

Molecular Properties

Compound Nameanilinocarbamodithioic acid
PubChem CID3005602
Molecular FormulaC7H8N2S2
Molecular Weight184.29 g/mol
Exact Mass184.01
IUPAC Nameanilinocarbamodithioic acid
SMILESS=C(S)NNc1ccccc1
InChIInChI=1S/C7H8N2S2/c10-7(11)9-8-6-4-2-1-3-5-6/h1-5,8H,(H2,9,10,11)
InChIKeyAHXKSXLKMOANIS-UHFFFAOYSA-N
XLogP1.82
TPSA24.06 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.29
LogP ≤ 51.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'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 anilinocarbamodithioic acid?
The IUPAC name of anilinocarbamodithioic acid (CID 3005602) is anilinocarbamodithioic acid.
What is the SMILES notation for anilinocarbamodithioic acid?
The canonical SMILES for anilinocarbamodithioic acid is S=C(S)NNc1ccccc1.
What is the InChIKey of anilinocarbamodithioic acid?
The InChIKey is AHXKSXLKMOANIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2S2/c10-7(11)9-8-6-4-2-1-3-5-6/h1-5,8H,(H2,9,10,11).
What are the key properties of anilinocarbamodithioic acid?
anilinocarbamodithioic acid has a molecular weight of 184.29 g/mol, XLogP of 1.82, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for anilinocarbamodithioic acid is sourced from PubChem (CID 3005602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).