7-(diethylamino)-4-(hydroxymethyl)chromene-2-thione

C14H17NO2S — CID 162418109

IUPAC7-(diethylamino)-4-(hydroxymethyl)chromene-2-thione
SMILESCCN(CC)c1ccc2c(CO)cc(=S)oc2c1
InChIInChI=1S/C14H17NO2S/c1-3-15(4-2)11-5-6-12-10(9-16)7-14(18)17-13(12)8-11/h5-8,16H,3-4,9H2,1-2H3
InChIKeyOIRRCLUTYSRFGB-UHFFFAOYSA-N
MW263.36 g/mol
LogP3.50
Rot. Bonds4

About 7-(diethylamino)-4-(hydroxymethyl)chromene-2-thione

7-(diethylamino)-4-(hydroxymethyl)chromene-2-thione (PubChem CID 162418109) has the molecular formula C14H17NO2S and a molecular weight of 263.36 g/mol. Its IUPAC name is 7-(diethylamino)-4-(hydroxymethyl)chromene-2-thione.

Molecular Properties

Compound Name7-(diethylamino)-4-(hydroxymethyl)chromene-2-thione
PubChem CID162418109
Molecular FormulaC14H17NO2S
Molecular Weight263.36 g/mol
Exact Mass263.10
IUPAC Name7-(diethylamino)-4-(hydroxymethyl)chromene-2-thione
SMILESCCN(CC)c1ccc2c(CO)cc(=S)oc2c1
InChIInChI=1S/C14H17NO2S/c1-3-15(4-2)11-5-6-12-10(9-16)7-14(18)17-13(12)8-11/h5-8,16H,3-4,9H2,1-2H3
InChIKeyOIRRCLUTYSRFGB-UHFFFAOYSA-N
XLogP3.50
TPSA36.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.36
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 7-(diethylamino)-4-(hydroxymethyl)chromene-2-thione?
The IUPAC name of 7-(diethylamino)-4-(hydroxymethyl)chromene-2-thione (CID 162418109) is 7-(diethylamino)-4-(hydroxymethyl)chromene-2-thione.
What is the SMILES notation for 7-(diethylamino)-4-(hydroxymethyl)chromene-2-thione?
The canonical SMILES for 7-(diethylamino)-4-(hydroxymethyl)chromene-2-thione is CCN(CC)c1ccc2c(CO)cc(=S)oc2c1.
What is the InChIKey of 7-(diethylamino)-4-(hydroxymethyl)chromene-2-thione?
The InChIKey is OIRRCLUTYSRFGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO2S/c1-3-15(4-2)11-5-6-12-10(9-16)7-14(18)17-13(12)8-11/h5-8,16H,3-4,9H2,1-2H3.
What are the key properties of 7-(diethylamino)-4-(hydroxymethyl)chromene-2-thione?
7-(diethylamino)-4-(hydroxymethyl)chromene-2-thione has a molecular weight of 263.36 g/mol, XLogP of 3.50, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(diethylamino)-4-(hydroxymethyl)chromene-2-thione is sourced from PubChem (CID 162418109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).