2-oxochromene-3-carbothioamide

C10H7NO2S — CID 774746

IUPAC2-oxochromene-3-carbothioamide
SMILESNC(=S)c1cc2ccccc2oc1=O
InChIInChI=1S/C10H7NO2S/c11-9(14)7-5-6-3-1-2-4-8(6)13-10(7)12/h1-5H,(H2,11,14)
InChIKeyNNHJYDSWYAVKNK-UHFFFAOYSA-N
MW205.24 g/mol
LogP1.43
Rot. Bonds1

About 2-oxochromene-3-carbothioamide

2-oxochromene-3-carbothioamide (PubChem CID 774746) has the molecular formula C10H7NO2S and a molecular weight of 205.24 g/mol. Its IUPAC name is 2-oxochromene-3-carbothioamide.

Molecular Properties

Compound Name2-oxochromene-3-carbothioamide
PubChem CID774746
Molecular FormulaC10H7NO2S
Molecular Weight205.24 g/mol
Exact Mass205.02
IUPAC Name2-oxochromene-3-carbothioamide
SMILESNC(=S)c1cc2ccccc2oc1=O
InChIInChI=1S/C10H7NO2S/c11-9(14)7-5-6-3-1-2-4-8(6)13-10(7)12/h1-5H,(H2,11,14)
InChIKeyNNHJYDSWYAVKNK-UHFFFAOYSA-N
XLogP1.43
TPSA56.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.24
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-oxochromene-3-carbothioamide?
The IUPAC name of 2-oxochromene-3-carbothioamide (CID 774746) is 2-oxochromene-3-carbothioamide.
What is the SMILES notation for 2-oxochromene-3-carbothioamide?
The canonical SMILES for 2-oxochromene-3-carbothioamide is NC(=S)c1cc2ccccc2oc1=O.
What is the InChIKey of 2-oxochromene-3-carbothioamide?
The InChIKey is NNHJYDSWYAVKNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7NO2S/c11-9(14)7-5-6-3-1-2-4-8(6)13-10(7)12/h1-5H,(H2,11,14).
What are the key properties of 2-oxochromene-3-carbothioamide?
2-oxochromene-3-carbothioamide has a molecular weight of 205.24 g/mol, XLogP of 1.43, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxochromene-3-carbothioamide is sourced from PubChem (CID 774746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).