phenylcarbamodithioic acid

C7H7NS2 — CID 3032378

IUPACphenylcarbamodithioic acid
SMILESS=C(S)Nc1ccccc1
InChIInChI=1S/C7H7NS2/c9-7(10)8-6-4-2-1-3-5-6/h1-5H,(H2,8,9,10)
InChIKeySUSXWKRWORPGPG-UHFFFAOYSA-N
MW169.27 g/mol
LogP2.31
Rot. Bonds1

About phenylcarbamodithioic acid

phenylcarbamodithioic acid (PubChem CID 3032378) has the molecular formula C7H7NS2 and a molecular weight of 169.27 g/mol. Its IUPAC name is phenylcarbamodithioic acid.

Molecular Properties

Compound Namephenylcarbamodithioic acid
PubChem CID3032378
Molecular FormulaC7H7NS2
Molecular Weight169.27 g/mol
Exact Mass169.00
IUPAC Namephenylcarbamodithioic acid
SMILESS=C(S)Nc1ccccc1
InChIInChI=1S/C7H7NS2/c9-7(10)8-6-4-2-1-3-5-6/h1-5H,(H2,8,9,10)
InChIKeySUSXWKRWORPGPG-UHFFFAOYSA-N
XLogP2.31
TPSA12.03 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.27
LogP ≤ 52.31
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 phenylcarbamodithioic acid?
The IUPAC name of phenylcarbamodithioic acid (CID 3032378) is phenylcarbamodithioic acid.
What is the SMILES notation for phenylcarbamodithioic acid?
The canonical SMILES for phenylcarbamodithioic acid is S=C(S)Nc1ccccc1.
What is the InChIKey of phenylcarbamodithioic acid?
The InChIKey is SUSXWKRWORPGPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NS2/c9-7(10)8-6-4-2-1-3-5-6/h1-5H,(H2,8,9,10).
What are the key properties of phenylcarbamodithioic acid?
phenylcarbamodithioic acid has a molecular weight of 169.27 g/mol, XLogP of 2.31, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for phenylcarbamodithioic acid is sourced from PubChem (CID 3032378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).