(4-methylsulfanylphenyl)carbamodithioic acid

C8H9NS3 — CID 134086802

IUPAC(4-methylsulfanylphenyl)carbamodithioic acid
SMILESCSc1ccc(NC(=S)S)cc1
InChIInChI=1S/C8H9NS3/c1-12-7-4-2-6(3-5-7)9-8(10)11/h2-5H,1H3,(H2,9,10,11)
InChIKeyYCJAVSQEFNFHMH-UHFFFAOYSA-N
MW215.37 g/mol
LogP3.04
Rot. Bonds2

About (4-methylsulfanylphenyl)carbamodithioic acid

(4-methylsulfanylphenyl)carbamodithioic acid (PubChem CID 134086802) has the molecular formula C8H9NS3 and a molecular weight of 215.37 g/mol. Its IUPAC name is (4-methylsulfanylphenyl)carbamodithioic acid.

Molecular Properties

Compound Name(4-methylsulfanylphenyl)carbamodithioic acid
PubChem CID134086802
Molecular FormulaC8H9NS3
Molecular Weight215.37 g/mol
Exact Mass214.99
IUPAC Name(4-methylsulfanylphenyl)carbamodithioic acid
SMILESCSc1ccc(NC(=S)S)cc1
InChIInChI=1S/C8H9NS3/c1-12-7-4-2-6(3-5-7)9-8(10)11/h2-5H,1H3,(H2,9,10,11)
InChIKeyYCJAVSQEFNFHMH-UHFFFAOYSA-N
XLogP3.04
TPSA12.03 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.37
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 (4-methylsulfanylphenyl)carbamodithioic acid?
The IUPAC name of (4-methylsulfanylphenyl)carbamodithioic acid (CID 134086802) is (4-methylsulfanylphenyl)carbamodithioic acid.
What is the SMILES notation for (4-methylsulfanylphenyl)carbamodithioic acid?
The canonical SMILES for (4-methylsulfanylphenyl)carbamodithioic acid is CSc1ccc(NC(=S)S)cc1.
What is the InChIKey of (4-methylsulfanylphenyl)carbamodithioic acid?
The InChIKey is YCJAVSQEFNFHMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NS3/c1-12-7-4-2-6(3-5-7)9-8(10)11/h2-5H,1H3,(H2,9,10,11).
What are the key properties of (4-methylsulfanylphenyl)carbamodithioic acid?
(4-methylsulfanylphenyl)carbamodithioic acid has a molecular weight of 215.37 g/mol, XLogP of 3.04, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylsulfanylphenyl)carbamodithioic acid is sourced from PubChem (CID 134086802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).