N,N-dibutyl-7-(2-methylpropyl)-14-methylsulfanyl-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-amine

C25H36N4S2 — CID 3610916

About N,N-dibutyl-7-(2-methylpropyl)-14-methylsulfanyl-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-amine

N,N-dibutyl-7-(2-methylpropyl)-14-methylsulfanyl-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-amine (PubChem CID 3610916) has the molecular formula C25H36N4S2 and a molecular weight of 456.73 g/mol. Its IUPAC name is N,N-dibutyl-7-(2-methylpropyl)-14-methylsulfanyl-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-amine.

Molecular Properties

• Compound Name: N,N-dibutyl-7-(2-methylpropyl)-14-methylsulfanyl-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-amine
• PubChem CID: 3610916
• Molecular Formula: C25H36N4S2
• Molecular Weight: 456.73 g/mol
• Exact Mass: 456.24
• IUPAC Name: N,N-dibutyl-7-(2-methylpropyl)-14-methylsulfanyl-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-amine
• SMILES: CCCCN(CCCC)c1nc(SC)nc2c1sc1nc(CC(C)C)c3c(c12)CCC3
• InChI: InChI=1S/C25H36N4S2/c1-6-8-13-29(14-9-7-2)23-22-21(27-25(28-23)30-5)20-18-12-10-11-17(18)19(15-16(3)4)26-24(20)31-22/h16H,6-15H2,1-5H3
• InChIKey: OMONUDXFVQPZDH-UHFFFAOYSA-N
• XLogP: 7.06
• TPSA: 41.91 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.73
LogP ≤ 5	7.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N,N-dibutyl-7-(2-methylpropyl)-14-methylsulfanyl-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-amine?

The IUPAC name of N,N-dibutyl-7-(2-methylpropyl)-14-methylsulfanyl-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-amine (CID 3610916) is N,N-dibutyl-7-(2-methylpropyl)-14-methylsulfanyl-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-amine.

What is the SMILES notation for N,N-dibutyl-7-(2-methylpropyl)-14-methylsulfanyl-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-amine?

The canonical SMILES for N,N-dibutyl-7-(2-methylpropyl)-14-methylsulfanyl-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-amine is CCCCN(CCCC)c1nc(SC)nc2c1sc1nc(CC(C)C)c3c(c12)CCC3.

What is the InChIKey of N,N-dibutyl-7-(2-methylpropyl)-14-methylsulfanyl-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-amine?

The InChIKey is OMONUDXFVQPZDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N4S2/c1-6-8-13-29(14-9-7-2)23-22-21(27-25(28-23)30-5)20-18-12-10-11-17(18)19(15-16(3)4)26-24(20)31-22/h16H,6-15H2,1-5H3.

What are the key properties of N,N-dibutyl-7-(2-methylpropyl)-14-methylsulfanyl-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-amine?

N,N-dibutyl-7-(2-methylpropyl)-14-methylsulfanyl-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-amine has a molecular weight of 456.73 g/mol, XLogP of 7.06, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-dibutyl-7-(2-methylpropyl)-14-methylsulfanyl-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-amine is sourced from PubChem (CID 3610916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).