1-(2-oxochromen-6-yl)-1-sulfanylurea

C10H8N2O3S — CID 87938289

IUPAC1-(2-oxochromen-6-yl)-1-sulfanylurea
SMILESNC(=O)N(S)c1ccc2oc(=O)ccc2c1
InChIInChI=1S/C10H8N2O3S/c11-10(14)12(16)7-2-3-8-6(5-7)1-4-9(13)15-8/h1-5,16H,(H2,11,14)
InChIKeyJZNGKMJHZVKQBW-UHFFFAOYSA-N
MW236.25 g/mol
LogP1.52
Rot. Bonds1

About 1-(2-oxochromen-6-yl)-1-sulfanylurea

1-(2-oxochromen-6-yl)-1-sulfanylurea (PubChem CID 87938289) has the molecular formula C10H8N2O3S and a molecular weight of 236.25 g/mol. Its IUPAC name is 1-(2-oxochromen-6-yl)-1-sulfanylurea.

Molecular Properties

Compound Name1-(2-oxochromen-6-yl)-1-sulfanylurea
PubChem CID87938289
Molecular FormulaC10H8N2O3S
Molecular Weight236.25 g/mol
Exact Mass236.03
IUPAC Name1-(2-oxochromen-6-yl)-1-sulfanylurea
SMILESNC(=O)N(S)c1ccc2oc(=O)ccc2c1
InChIInChI=1S/C10H8N2O3S/c11-10(14)12(16)7-2-3-8-6(5-7)1-4-9(13)15-8/h1-5,16H,(H2,11,14)
InChIKeyJZNGKMJHZVKQBW-UHFFFAOYSA-N
XLogP1.52
TPSA76.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.25
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-oxochromen-6-yl)-1-sulfanylurea?
The IUPAC name of 1-(2-oxochromen-6-yl)-1-sulfanylurea (CID 87938289) is 1-(2-oxochromen-6-yl)-1-sulfanylurea.
What is the SMILES notation for 1-(2-oxochromen-6-yl)-1-sulfanylurea?
The canonical SMILES for 1-(2-oxochromen-6-yl)-1-sulfanylurea is NC(=O)N(S)c1ccc2oc(=O)ccc2c1.
What is the InChIKey of 1-(2-oxochromen-6-yl)-1-sulfanylurea?
The InChIKey is JZNGKMJHZVKQBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2O3S/c11-10(14)12(16)7-2-3-8-6(5-7)1-4-9(13)15-8/h1-5,16H,(H2,11,14).
What are the key properties of 1-(2-oxochromen-6-yl)-1-sulfanylurea?
1-(2-oxochromen-6-yl)-1-sulfanylurea has a molecular weight of 236.25 g/mol, XLogP of 1.52, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-oxochromen-6-yl)-1-sulfanylurea is sourced from PubChem (CID 87938289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).