6-[butyl(methyl)amino]-5-[(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,4-dimethyl-2-oxopyridine-3-carbonitrile

C21H28N4O2S2 — CID 3348996

About 6-[butyl(methyl)amino]-5-[(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,4-dimethyl-2-oxopyridine-3-carbonitrile

6-[butyl(methyl)amino]-5-[(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,4-dimethyl-2-oxopyridine-3-carbonitrile (PubChem CID 3348996) has the molecular formula C21H28N4O2S2 and a molecular weight of 432.62 g/mol. Its IUPAC name is 6-[butyl(methyl)amino]-5-[(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,4-dimethyl-2-oxopyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-[butyl(methyl)amino]-5-[(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,4-dimethyl-2-oxopyridine-3-carbonitrile
• PubChem CID: 3348996
• Molecular Formula: C21H28N4O2S2
• Molecular Weight: 432.62 g/mol
• Exact Mass: 432.17
• IUPAC Name: 6-[butyl(methyl)amino]-5-[(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,4-dimethyl-2-oxopyridine-3-carbonitrile
• SMILES: CCCCN1C(=O)C(=Cc2c(C)c(C#N)c(=O)n(C)c2N(C)CCCC)SC1=S
• InChI: InChI=1S/C21H28N4O2S2/c1-6-8-10-23(4)18-15(14(3)16(13-22)19(26)24(18)5)12-17-20(27)25(11-9-7-2)21(28)29-17/h12H,6-11H2,1-5H3
• InChIKey: VTJFWSIMEHEPDA-UHFFFAOYSA-N
• XLogP: 3.80
• TPSA: 69.34 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	432.62
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[butyl(methyl)amino]-5-[(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,4-dimethyl-2-oxopyridine-3-carbonitrile?

The IUPAC name of 6-[butyl(methyl)amino]-5-[(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,4-dimethyl-2-oxopyridine-3-carbonitrile (CID 3348996) is 6-[butyl(methyl)amino]-5-[(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,4-dimethyl-2-oxopyridine-3-carbonitrile.

What is the SMILES notation for 6-[butyl(methyl)amino]-5-[(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,4-dimethyl-2-oxopyridine-3-carbonitrile?

The canonical SMILES for 6-[butyl(methyl)amino]-5-[(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,4-dimethyl-2-oxopyridine-3-carbonitrile is CCCCN1C(=O)C(=Cc2c(C)c(C#N)c(=O)n(C)c2N(C)CCCC)SC1=S.

What is the InChIKey of 6-[butyl(methyl)amino]-5-[(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,4-dimethyl-2-oxopyridine-3-carbonitrile?

The InChIKey is VTJFWSIMEHEPDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O2S2/c1-6-8-10-23(4)18-15(14(3)16(13-22)19(26)24(18)5)12-17-20(27)25(11-9-7-2)21(28)29-17/h12H,6-11H2,1-5H3.

What are the key properties of 6-[butyl(methyl)amino]-5-[(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,4-dimethyl-2-oxopyridine-3-carbonitrile?

6-[butyl(methyl)amino]-5-[(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,4-dimethyl-2-oxopyridine-3-carbonitrile has a molecular weight of 432.62 g/mol, XLogP of 3.80, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[butyl(methyl)amino]-5-[(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,4-dimethyl-2-oxopyridine-3-carbonitrile is sourced from PubChem (CID 3348996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).