acetylene;N-methylformamide;2-methyl-6-[[4-[(5-methylthiophen-2-yl)methylamino]-1,2,5-thiadiazol-3-yl]amino]phenol;2-methylpropane

C23H33N5O2S2 — CID 142883759

About acetylene;N-methylformamide;2-methyl-6-[[4-[(5-methylthiophen-2-yl)methylamino]-1,2,5-thiadiazol-3-yl]amino]phenol;2-methylpropane

acetylene;N-methylformamide;2-methyl-6-[[4-[(5-methylthiophen-2-yl)methylamino]-1,2,5-thiadiazol-3-yl]amino]phenol;2-methylpropane (PubChem CID 142883759) has the molecular formula C23H33N5O2S2 and a molecular weight of 475.68 g/mol. Its IUPAC name is acetylene;N-methylformamide;2-methyl-6-[[4-[(5-methylthiophen-2-yl)methylamino]-1,2,5-thiadiazol-3-yl]amino]phenol;2-methylpropane.

Molecular Properties

• Compound Name: acetylene;N-methylformamide;2-methyl-6-[[4-[(5-methylthiophen-2-yl)methylamino]-1,2,5-thiadiazol-3-yl]amino]phenol;2-methylpropane
• PubChem CID: 142883759
• Molecular Formula: C23H33N5O2S2
• Molecular Weight: 475.68 g/mol
• Exact Mass: 475.21
• IUPAC Name: acetylene;N-methylformamide;2-methyl-6-[[4-[(5-methylthiophen-2-yl)methylamino]-1,2,5-thiadiazol-3-yl]amino]phenol;2-methylpropane
• SMILES: C#C.CC(C)C.CNC=O.Cc1ccc(CNc2nsnc2Nc2cccc(C)c2O)s1
• InChI: InChI=1S/C15H16N4OS2.C4H10.C2H5NO.C2H2/c1-9-4-3-5-12(13(9)20)17-15-14(18-22-19-15)16-8-11-7-6-10(2)21-11;1-4(2)3;1-3-2-4;1-2/h3-7,20H,8H2,1-2H3,(H,16,18)(H,17,19);4H,1-3H3;2H,1H3,(H,3,4);1-2H
• InChIKey: IMMBZJGNQVARHB-UHFFFAOYSA-N
• XLogP: 5.55
• TPSA: 99.17 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.68
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of acetylene;N-methylformamide;2-methyl-6-[[4-[(5-methylthiophen-2-yl)methylamino]-1,2,5-thiadiazol-3-yl]amino]phenol;2-methylpropane?

The IUPAC name of acetylene;N-methylformamide;2-methyl-6-[[4-[(5-methylthiophen-2-yl)methylamino]-1,2,5-thiadiazol-3-yl]amino]phenol;2-methylpropane (CID 142883759) is acetylene;N-methylformamide;2-methyl-6-[[4-[(5-methylthiophen-2-yl)methylamino]-1,2,5-thiadiazol-3-yl]amino]phenol;2-methylpropane.

What is the SMILES notation for acetylene;N-methylformamide;2-methyl-6-[[4-[(5-methylthiophen-2-yl)methylamino]-1,2,5-thiadiazol-3-yl]amino]phenol;2-methylpropane?

The canonical SMILES for acetylene;N-methylformamide;2-methyl-6-[[4-[(5-methylthiophen-2-yl)methylamino]-1,2,5-thiadiazol-3-yl]amino]phenol;2-methylpropane is C#C.CC(C)C.CNC=O.Cc1ccc(CNc2nsnc2Nc2cccc(C)c2O)s1.

What is the InChIKey of acetylene;N-methylformamide;2-methyl-6-[[4-[(5-methylthiophen-2-yl)methylamino]-1,2,5-thiadiazol-3-yl]amino]phenol;2-methylpropane?

The InChIKey is IMMBZJGNQVARHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4OS2.C4H10.C2H5NO.C2H2/c1-9-4-3-5-12(13(9)20)17-15-14(18-22-19-15)16-8-11-7-6-10(2)21-11;1-4(2)3;1-3-2-4;1-2/h3-7,20H,8H2,1-2H3,(H,16,18)(H,17,19);4H,1-3H3;2H,1H3,(H,3,4);1-2H.

What are the key properties of acetylene;N-methylformamide;2-methyl-6-[[4-[(5-methylthiophen-2-yl)methylamino]-1,2,5-thiadiazol-3-yl]amino]phenol;2-methylpropane?

acetylene;N-methylformamide;2-methyl-6-[[4-[(5-methylthiophen-2-yl)methylamino]-1,2,5-thiadiazol-3-yl]amino]phenol;2-methylpropane has a molecular weight of 475.68 g/mol, XLogP of 5.55, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for acetylene;N-methylformamide;2-methyl-6-[[4-[(5-methylthiophen-2-yl)methylamino]-1,2,5-thiadiazol-3-yl]amino]phenol;2-methylpropane is sourced from PubChem (CID 142883759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).