1-[(1-aminocyclohexa-2,4-dien-1-yl)amino]-2-methylpropane-2-thiol

C₁₀H₁₈N₂S — CID 19914268

About 1-[(1-aminocyclohexa-2,4-dien-1-yl)amino]-2-methylpropane-2-thiol

1-[(1-aminocyclohexa-2,4-dien-1-yl)amino]-2-methylpropane-2-thiol (PubChem CID 19914268) has the molecular formula C₁₀H₁₈N₂S and a molecular weight of 198.34 g/mol. Its IUPAC name is 1-[(1-aminocyclohexa-2,4-dien-1-yl)amino]-2-methylpropane-2-thiol.

Molecular Properties

• Compound Name: 1-[(1-aminocyclohexa-2,4-dien-1-yl)amino]-2-methylpropane-2-thiol
• PubChem CID: 19914268
• Molecular Formula: C₁₀H₁₈N₂S
• Molecular Weight: 198.34 g/mol
• Exact Mass: 198.12
• IUPAC Name: 1-[(1-aminocyclohexa-2,4-dien-1-yl)amino]-2-methylpropane-2-thiol
• SMILES: CC(C)(S)CNC1(N)C=CC=CC1
• InChI: InChI=1S/C10H18N2S/c1-9(2,13)8-12-10(11)6-4-3-5-7-10/h3-6,12-13H,7-8,11H2,1-2H3
• InChIKey: JDPPBGNQVDTNHI-UHFFFAOYSA-N
• XLogP: 1.46
• TPSA: 38.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 13
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	198.34
LogP ≤ 5	1.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(1-aminocyclohexa-2,4-dien-1-yl)amino]-2-methylpropane-2-thiol?

The IUPAC name of 1-[(1-aminocyclohexa-2,4-dien-1-yl)amino]-2-methylpropane-2-thiol (CID 19914268) is 1-[(1-aminocyclohexa-2,4-dien-1-yl)amino]-2-methylpropane-2-thiol.

What is the SMILES notation for 1-[(1-aminocyclohexa-2,4-dien-1-yl)amino]-2-methylpropane-2-thiol?

The canonical SMILES for 1-[(1-aminocyclohexa-2,4-dien-1-yl)amino]-2-methylpropane-2-thiol is CC(C)(S)CNC1(N)C=CC=CC1.

What is the InChIKey of 1-[(1-aminocyclohexa-2,4-dien-1-yl)amino]-2-methylpropane-2-thiol?

The InChIKey is JDPPBGNQVDTNHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2S/c1-9(2,13)8-12-10(11)6-4-3-5-7-10/h3-6,12-13H,7-8,11H2,1-2H3.

What are the key properties of 1-[(1-aminocyclohexa-2,4-dien-1-yl)amino]-2-methylpropane-2-thiol?

1-[(1-aminocyclohexa-2,4-dien-1-yl)amino]-2-methylpropane-2-thiol has a molecular weight of 198.34 g/mol, XLogP of 1.46, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1-aminocyclohexa-2,4-dien-1-yl)amino]-2-methylpropane-2-thiol is sourced from PubChem (CID 19914268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 19914268 — identifiers, structure, computed properties (public domain)

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