2-(5-aminosulfanyl-2-methylfuran-3-yl)propan-2-ol;1-N'-[3-fluoro-4-methyl-2,6-di(propan-2-yl)phenyl]ethene-1,1-diamine

C23H36FN3O2S — CID 142522977

About 2-(5-aminosulfanyl-2-methylfuran-3-yl)propan-2-ol;1-N'-[3-fluoro-4-methyl-2,6-di(propan-2-yl)phenyl]ethene-1,1-diamine

2-(5-aminosulfanyl-2-methylfuran-3-yl)propan-2-ol;1-N'-[3-fluoro-4-methyl-2,6-di(propan-2-yl)phenyl]ethene-1,1-diamine (PubChem CID 142522977) has the molecular formula C23H36FN3O2S and a molecular weight of 437.63 g/mol. Its IUPAC name is 2-(5-aminosulfanyl-2-methylfuran-3-yl)propan-2-ol;1-N'-[3-fluoro-4-methyl-2,6-di(propan-2-yl)phenyl]ethene-1,1-diamine.

Molecular Properties

• Compound Name: 2-(5-aminosulfanyl-2-methylfuran-3-yl)propan-2-ol;1-N'-[3-fluoro-4-methyl-2,6-di(propan-2-yl)phenyl]ethene-1,1-diamine
• PubChem CID: 142522977
• Molecular Formula: C23H36FN3O2S
• Molecular Weight: 437.63 g/mol
• Exact Mass: 437.25
• IUPAC Name: 2-(5-aminosulfanyl-2-methylfuran-3-yl)propan-2-ol;1-N'-[3-fluoro-4-methyl-2,6-di(propan-2-yl)phenyl]ethene-1,1-diamine
• SMILES: C=C(N)Nc1c(C(C)C)cc(C)c(F)c1C(C)C.Cc1oc(SN)cc1C(C)(C)O
• InChI: InChI=1S/C15H23FN2.C8H13NO2S/c1-8(2)12-7-10(5)14(16)13(9(3)4)15(12)18-11(6)17;1-5-6(8(2,3)10)4-7(11-5)12-9/h7-9,18H,6,17H2,1-5H3;4,10H,9H2,1-3H3
• InChIKey: CXEKLJHJZJFOIW-UHFFFAOYSA-N
• XLogP: 6.00
• TPSA: 97.44 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	437.63
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(5-aminosulfanyl-2-methylfuran-3-yl)propan-2-ol;1-N'-[3-fluoro-4-methyl-2,6-di(propan-2-yl)phenyl]ethene-1,1-diamine?

The IUPAC name of 2-(5-aminosulfanyl-2-methylfuran-3-yl)propan-2-ol;1-N'-[3-fluoro-4-methyl-2,6-di(propan-2-yl)phenyl]ethene-1,1-diamine (CID 142522977) is 2-(5-aminosulfanyl-2-methylfuran-3-yl)propan-2-ol;1-N'-[3-fluoro-4-methyl-2,6-di(propan-2-yl)phenyl]ethene-1,1-diamine.

What is the SMILES notation for 2-(5-aminosulfanyl-2-methylfuran-3-yl)propan-2-ol;1-N'-[3-fluoro-4-methyl-2,6-di(propan-2-yl)phenyl]ethene-1,1-diamine?

The canonical SMILES for 2-(5-aminosulfanyl-2-methylfuran-3-yl)propan-2-ol;1-N'-[3-fluoro-4-methyl-2,6-di(propan-2-yl)phenyl]ethene-1,1-diamine is C=C(N)Nc1c(C(C)C)cc(C)c(F)c1C(C)C.Cc1oc(SN)cc1C(C)(C)O.

What is the InChIKey of 2-(5-aminosulfanyl-2-methylfuran-3-yl)propan-2-ol;1-N'-[3-fluoro-4-methyl-2,6-di(propan-2-yl)phenyl]ethene-1,1-diamine?

The InChIKey is CXEKLJHJZJFOIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23FN2.C8H13NO2S/c1-8(2)12-7-10(5)14(16)13(9(3)4)15(12)18-11(6)17;1-5-6(8(2,3)10)4-7(11-5)12-9/h7-9,18H,6,17H2,1-5H3;4,10H,9H2,1-3H3.

What are the key properties of 2-(5-aminosulfanyl-2-methylfuran-3-yl)propan-2-ol;1-N'-[3-fluoro-4-methyl-2,6-di(propan-2-yl)phenyl]ethene-1,1-diamine?

2-(5-aminosulfanyl-2-methylfuran-3-yl)propan-2-ol;1-N'-[3-fluoro-4-methyl-2,6-di(propan-2-yl)phenyl]ethene-1,1-diamine has a molecular weight of 437.63 g/mol, XLogP of 6.00, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(5-aminosulfanyl-2-methylfuran-3-yl)propan-2-ol;1-N'-[3-fluoro-4-methyl-2,6-di(propan-2-yl)phenyl]ethene-1,1-diamine is sourced from PubChem (CID 142522977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).