3-hydroxy-N-[(2-methoxyphenyl)methyl]-4-sulfanylidenepyran-2-carbothioamide

C14H13NO3S2 — CID 135858852

IUPAC3-hydroxy-N-[(2-methoxyphenyl)methyl]-4-sulfanylidenepyran-2-carbothioamide
SMILESCOc1ccccc1CNC(=S)c1occc(=S)c1O
InChIInChI=1S/C14H13NO3S2/c1-17-10-5-3-2-4-9(10)8-15-14(20)13-12(16)11(19)6-7-18-13/h2-7,16H,8H2,1H3,(H,15,20)
InChIKeyTXXHMCNJVWPWDL-UHFFFAOYSA-N
MW307.40 g/mol
LogP3.19
Rot. Bonds4

About 3-hydroxy-N-[(2-methoxyphenyl)methyl]-4-sulfanylidenepyran-2-carbothioamide

3-hydroxy-N-[(2-methoxyphenyl)methyl]-4-sulfanylidenepyran-2-carbothioamide (PubChem CID 135858852) has the molecular formula C14H13NO3S2 and a molecular weight of 307.40 g/mol. Its IUPAC name is 3-hydroxy-N-[(2-methoxyphenyl)methyl]-4-sulfanylidenepyran-2-carbothioamide.

Molecular Properties

Compound Name3-hydroxy-N-[(2-methoxyphenyl)methyl]-4-sulfanylidenepyran-2-carbothioamide
PubChem CID135858852
Molecular FormulaC14H13NO3S2
Molecular Weight307.40 g/mol
Exact Mass307.03
IUPAC Name3-hydroxy-N-[(2-methoxyphenyl)methyl]-4-sulfanylidenepyran-2-carbothioamide
SMILESCOc1ccccc1CNC(=S)c1occc(=S)c1O
InChIInChI=1S/C14H13NO3S2/c1-17-10-5-3-2-4-9(10)8-15-14(20)13-12(16)11(19)6-7-18-13/h2-7,16H,8H2,1H3,(H,15,20)
InChIKeyTXXHMCNJVWPWDL-UHFFFAOYSA-N
XLogP3.19
TPSA54.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.40
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-hydroxy-N-[(2-methoxyphenyl)methyl]-4-sulfanylidenepyran-2-carbothioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-N-[(2-methoxyphenyl)methyl]-4-sulfanylidenepyran-2-carbothioamide?
The IUPAC name of 3-hydroxy-N-[(2-methoxyphenyl)methyl]-4-sulfanylidenepyran-2-carbothioamide (CID 135858852) is 3-hydroxy-N-[(2-methoxyphenyl)methyl]-4-sulfanylidenepyran-2-carbothioamide.
What is the SMILES notation for 3-hydroxy-N-[(2-methoxyphenyl)methyl]-4-sulfanylidenepyran-2-carbothioamide?
The canonical SMILES for 3-hydroxy-N-[(2-methoxyphenyl)methyl]-4-sulfanylidenepyran-2-carbothioamide is COc1ccccc1CNC(=S)c1occc(=S)c1O.
What is the InChIKey of 3-hydroxy-N-[(2-methoxyphenyl)methyl]-4-sulfanylidenepyran-2-carbothioamide?
The InChIKey is TXXHMCNJVWPWDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO3S2/c1-17-10-5-3-2-4-9(10)8-15-14(20)13-12(16)11(19)6-7-18-13/h2-7,16H,8H2,1H3,(H,15,20).
What are the key properties of 3-hydroxy-N-[(2-methoxyphenyl)methyl]-4-sulfanylidenepyran-2-carbothioamide?
3-hydroxy-N-[(2-methoxyphenyl)methyl]-4-sulfanylidenepyran-2-carbothioamide has a molecular weight of 307.40 g/mol, XLogP of 3.19, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-N-[(2-methoxyphenyl)methyl]-4-sulfanylidenepyran-2-carbothioamide is sourced from PubChem (CID 135858852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).