1-amino-3-[3-[(2R)-2-methylbutyl]cyclohexa-1,3-dien-1-yl]propane-2-thione

C₁₄H₂₃NS — CID 122468739

About 1-amino-3-[3-[(2R)-2-methylbutyl]cyclohexa-1,3-dien-1-yl]propane-2-thione

1-amino-3-[3-[(2R)-2-methylbutyl]cyclohexa-1,3-dien-1-yl]propane-2-thione (PubChem CID 122468739) has the molecular formula C₁₄H₂₃NS and a molecular weight of 237.41 g/mol. Its IUPAC name is 1-amino-3-[3-[(2R)-2-methylbutyl]cyclohexa-1,3-dien-1-yl]propane-2-thione.

Molecular Properties

• Compound Name: 1-amino-3-[3-[(2R)-2-methylbutyl]cyclohexa-1,3-dien-1-yl]propane-2-thione
• PubChem CID: 122468739
• Molecular Formula: C₁₄H₂₃NS
• Molecular Weight: 237.41 g/mol
• Exact Mass: 237.16
• IUPAC Name: 1-amino-3-[3-[(2R)-2-methylbutyl]cyclohexa-1,3-dien-1-yl]propane-2-thione
• SMILES: CC[C@@H](C)CC1=CCCC(CC(=S)CN)=C1
• InChI: InChI=1S/C14H23NS/c1-3-11(2)7-12-5-4-6-13(8-12)9-14(16)10-15/h5,8,11H,3-4,6-7,9-10,15H2,1-2H3/t11-/m1/s1
• InChIKey: GTQFDDQXEKAJOD-LLVKDONJSA-N
• XLogP: 3.79
• TPSA: 26.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 16
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	237.41
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-amino-3-[3-[(2R)-2-methylbutyl]cyclohexa-1,3-dien-1-yl]propane-2-thione?

The IUPAC name of 1-amino-3-[3-[(2R)-2-methylbutyl]cyclohexa-1,3-dien-1-yl]propane-2-thione (CID 122468739) is 1-amino-3-[3-[(2R)-2-methylbutyl]cyclohexa-1,3-dien-1-yl]propane-2-thione.

What is the SMILES notation for 1-amino-3-[3-[(2R)-2-methylbutyl]cyclohexa-1,3-dien-1-yl]propane-2-thione?

The canonical SMILES for 1-amino-3-[3-[(2R)-2-methylbutyl]cyclohexa-1,3-dien-1-yl]propane-2-thione is CC[C@@H](C)CC1=CCCC(CC(=S)CN)=C1.

What is the InChIKey of 1-amino-3-[3-[(2R)-2-methylbutyl]cyclohexa-1,3-dien-1-yl]propane-2-thione?

The InChIKey is GTQFDDQXEKAJOD-LLVKDONJSA-N. The full InChI is InChI=1S/C14H23NS/c1-3-11(2)7-12-5-4-6-13(8-12)9-14(16)10-15/h5,8,11H,3-4,6-7,9-10,15H2,1-2H3/t11-/m1/s1.

What are the key properties of 1-amino-3-[3-[(2R)-2-methylbutyl]cyclohexa-1,3-dien-1-yl]propane-2-thione?

1-amino-3-[3-[(2R)-2-methylbutyl]cyclohexa-1,3-dien-1-yl]propane-2-thione has a molecular weight of 237.41 g/mol, XLogP of 3.79, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-amino-3-[3-[(2R)-2-methylbutyl]cyclohexa-1,3-dien-1-yl]propane-2-thione is sourced from PubChem (CID 122468739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 122468739 — identifiers, structure, computed properties (public domain)

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