4-(aminomethyl)-N-pentyl-N-propan-2-ylthian-4-amine

C₁₄H₃₀N₂S — CID 55001717

About 4-(aminomethyl)-N-pentyl-N-propan-2-ylthian-4-amine

4-(aminomethyl)-N-pentyl-N-propan-2-ylthian-4-amine (PubChem CID 55001717) has the molecular formula C₁₄H₃₀N₂S and a molecular weight of 258.47 g/mol. Its IUPAC name is 4-(aminomethyl)-N-pentyl-N-propan-2-ylthian-4-amine.

Molecular Properties

• Compound Name: 4-(aminomethyl)-N-pentyl-N-propan-2-ylthian-4-amine
• PubChem CID: 55001717
• Molecular Formula: C₁₄H₃₀N₂S
• Molecular Weight: 258.47 g/mol
• Exact Mass: 258.21
• IUPAC Name: 4-(aminomethyl)-N-pentyl-N-propan-2-ylthian-4-amine
• SMILES: CCCCCN(C(C)C)C1(CN)CCSCC1
• InChI: InChI=1S/C14H30N2S/c1-4-5-6-9-16(13(2)3)14(12-15)7-10-17-11-8-14/h13H,4-12,15H2,1-3H3
• InChIKey: WADQOJDAKZFZGW-UHFFFAOYSA-N
• XLogP: 3.11
• TPSA: 29.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 17
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	258.47
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-N-pentyl-N-propan-2-ylthian-4-amine?

The IUPAC name of 4-(aminomethyl)-N-pentyl-N-propan-2-ylthian-4-amine (CID 55001717) is 4-(aminomethyl)-N-pentyl-N-propan-2-ylthian-4-amine.

What is the SMILES notation for 4-(aminomethyl)-N-pentyl-N-propan-2-ylthian-4-amine?

The canonical SMILES for 4-(aminomethyl)-N-pentyl-N-propan-2-ylthian-4-amine is CCCCCN(C(C)C)C1(CN)CCSCC1.

What is the InChIKey of 4-(aminomethyl)-N-pentyl-N-propan-2-ylthian-4-amine?

The InChIKey is WADQOJDAKZFZGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30N2S/c1-4-5-6-9-16(13(2)3)14(12-15)7-10-17-11-8-14/h13H,4-12,15H2,1-3H3.

What are the key properties of 4-(aminomethyl)-N-pentyl-N-propan-2-ylthian-4-amine?

4-(aminomethyl)-N-pentyl-N-propan-2-ylthian-4-amine has a molecular weight of 258.47 g/mol, XLogP of 3.11, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(aminomethyl)-N-pentyl-N-propan-2-ylthian-4-amine is sourced from PubChem (CID 55001717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 55001717 — identifiers, structure, computed properties (public domain)

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