amino(phenyl)carbamodithioic acid

C7H8N2S2 — CID 22493497

IUPACamino(phenyl)carbamodithioic acid
SMILESNN(C(=S)S)c1ccccc1
InChIInChI=1S/C7H8N2S2/c8-9(7(10)11)6-4-2-1-3-5-6/h1-5H,8H2,(H,10,11)
InChIKeyFQXCSKKMENOXSI-UHFFFAOYSA-N
MW184.29 g/mol
LogP1.58
Rot. Bonds1

About amino(phenyl)carbamodithioic acid

amino(phenyl)carbamodithioic acid (PubChem CID 22493497) has the molecular formula C7H8N2S2 and a molecular weight of 184.29 g/mol. Its IUPAC name is amino(phenyl)carbamodithioic acid.

Molecular Properties

Compound Nameamino(phenyl)carbamodithioic acid
PubChem CID22493497
Molecular FormulaC7H8N2S2
Molecular Weight184.29 g/mol
Exact Mass184.01
IUPAC Nameamino(phenyl)carbamodithioic acid
SMILESNN(C(=S)S)c1ccccc1
InChIInChI=1S/C7H8N2S2/c8-9(7(10)11)6-4-2-1-3-5-6/h1-5H,8H2,(H,10,11)
InChIKeyFQXCSKKMENOXSI-UHFFFAOYSA-N
XLogP1.58
TPSA29.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.29
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'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 amino(phenyl)carbamodithioic acid?
The IUPAC name of amino(phenyl)carbamodithioic acid (CID 22493497) is amino(phenyl)carbamodithioic acid.
What is the SMILES notation for amino(phenyl)carbamodithioic acid?
The canonical SMILES for amino(phenyl)carbamodithioic acid is NN(C(=S)S)c1ccccc1.
What is the InChIKey of amino(phenyl)carbamodithioic acid?
The InChIKey is FQXCSKKMENOXSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2S2/c8-9(7(10)11)6-4-2-1-3-5-6/h1-5H,8H2,(H,10,11).
What are the key properties of amino(phenyl)carbamodithioic acid?
amino(phenyl)carbamodithioic acid has a molecular weight of 184.29 g/mol, XLogP of 1.58, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for amino(phenyl)carbamodithioic acid is sourced from PubChem (CID 22493497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).