6-(2-aminopropan-2-yl)-2-methylxanthene-9-thione

C17H17NOS — CID 88670772

IUPAC6-(2-aminopropan-2-yl)-2-methylxanthene-9-thione
SMILESCc1ccc2oc3cc(C(C)(C)N)ccc3c(=S)c2c1
InChIInChI=1S/C17H17NOS/c1-10-4-7-14-13(8-10)16(20)12-6-5-11(17(2,3)18)9-15(12)19-14/h4-9H,18H2,1-3H3
InChIKeyIUIBKPCDIOQCDU-UHFFFAOYSA-N
MW283.40 g/mol
LogP4.82
Rot. Bonds1

About 6-(2-aminopropan-2-yl)-2-methylxanthene-9-thione

6-(2-aminopropan-2-yl)-2-methylxanthene-9-thione (PubChem CID 88670772) has the molecular formula C17H17NOS and a molecular weight of 283.40 g/mol. Its IUPAC name is 6-(2-aminopropan-2-yl)-2-methylxanthene-9-thione.

Molecular Properties

Compound Name6-(2-aminopropan-2-yl)-2-methylxanthene-9-thione
PubChem CID88670772
Molecular FormulaC17H17NOS
Molecular Weight283.40 g/mol
Exact Mass283.10
IUPAC Name6-(2-aminopropan-2-yl)-2-methylxanthene-9-thione
SMILESCc1ccc2oc3cc(C(C)(C)N)ccc3c(=S)c2c1
InChIInChI=1S/C17H17NOS/c1-10-4-7-14-13(8-10)16(20)12-6-5-11(17(2,3)18)9-15(12)19-14/h4-9H,18H2,1-3H3
InChIKeyIUIBKPCDIOQCDU-UHFFFAOYSA-N
XLogP4.82
TPSA39.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.40
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(2-aminopropan-2-yl)-2-methylxanthene-9-thione?
The IUPAC name of 6-(2-aminopropan-2-yl)-2-methylxanthene-9-thione (CID 88670772) is 6-(2-aminopropan-2-yl)-2-methylxanthene-9-thione.
What is the SMILES notation for 6-(2-aminopropan-2-yl)-2-methylxanthene-9-thione?
The canonical SMILES for 6-(2-aminopropan-2-yl)-2-methylxanthene-9-thione is Cc1ccc2oc3cc(C(C)(C)N)ccc3c(=S)c2c1.
What is the InChIKey of 6-(2-aminopropan-2-yl)-2-methylxanthene-9-thione?
The InChIKey is IUIBKPCDIOQCDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NOS/c1-10-4-7-14-13(8-10)16(20)12-6-5-11(17(2,3)18)9-15(12)19-14/h4-9H,18H2,1-3H3.
What are the key properties of 6-(2-aminopropan-2-yl)-2-methylxanthene-9-thione?
6-(2-aminopropan-2-yl)-2-methylxanthene-9-thione has a molecular weight of 283.40 g/mol, XLogP of 4.82, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-aminopropan-2-yl)-2-methylxanthene-9-thione is sourced from PubChem (CID 88670772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).