2-hydroxy-6-methylsulfanylbenzenecarbothioamide

C8H9NOS2 — CID 136861846

IUPAC2-hydroxy-6-methylsulfanylbenzenecarbothioamide
SMILESCSc1cccc(O)c1C(N)=S
InChIInChI=1S/C8H9NOS2/c1-12-6-4-2-3-5(10)7(6)8(9)11/h2-4,10H,1H3,(H2,9,11)
InChIKeyDRNWDDYICHFUJK-UHFFFAOYSA-N
MW199.30 g/mol
LogP1.75
Rot. Bonds2

About 2-hydroxy-6-methylsulfanylbenzenecarbothioamide

2-hydroxy-6-methylsulfanylbenzenecarbothioamide (PubChem CID 136861846) has the molecular formula C8H9NOS2 and a molecular weight of 199.30 g/mol. Its IUPAC name is 2-hydroxy-6-methylsulfanylbenzenecarbothioamide.

Molecular Properties

Compound Name2-hydroxy-6-methylsulfanylbenzenecarbothioamide
PubChem CID136861846
Molecular FormulaC8H9NOS2
Molecular Weight199.30 g/mol
Exact Mass199.01
IUPAC Name2-hydroxy-6-methylsulfanylbenzenecarbothioamide
SMILESCSc1cccc(O)c1C(N)=S
InChIInChI=1S/C8H9NOS2/c1-12-6-4-2-3-5(10)7(6)8(9)11/h2-4,10H,1H3,(H2,9,11)
InChIKeyDRNWDDYICHFUJK-UHFFFAOYSA-N
XLogP1.75
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.30
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-6-methylsulfanylbenzenecarbothioamide?
The IUPAC name of 2-hydroxy-6-methylsulfanylbenzenecarbothioamide (CID 136861846) is 2-hydroxy-6-methylsulfanylbenzenecarbothioamide.
What is the SMILES notation for 2-hydroxy-6-methylsulfanylbenzenecarbothioamide?
The canonical SMILES for 2-hydroxy-6-methylsulfanylbenzenecarbothioamide is CSc1cccc(O)c1C(N)=S.
What is the InChIKey of 2-hydroxy-6-methylsulfanylbenzenecarbothioamide?
The InChIKey is DRNWDDYICHFUJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NOS2/c1-12-6-4-2-3-5(10)7(6)8(9)11/h2-4,10H,1H3,(H2,9,11).
What are the key properties of 2-hydroxy-6-methylsulfanylbenzenecarbothioamide?
2-hydroxy-6-methylsulfanylbenzenecarbothioamide has a molecular weight of 199.30 g/mol, XLogP of 1.75, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-6-methylsulfanylbenzenecarbothioamide is sourced from PubChem (CID 136861846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).