(2-methyl-1H-indol-3-yl)methyl-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)diazene

C20H19N5S — CID 91055746

About (2-methyl-1H-indol-3-yl)methyl-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)diazene

(2-methyl-1H-indol-3-yl)methyl-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)diazene (PubChem CID 91055746) has the molecular formula C20H19N5S and a molecular weight of 361.47 g/mol. Its IUPAC name is (2-methyl-1H-indol-3-yl)methyl-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)diazene.

Molecular Properties

• Compound Name: (2-methyl-1H-indol-3-yl)methyl-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)diazene
• PubChem CID: 91055746
• Molecular Formula: C20H19N5S
• Molecular Weight: 361.47 g/mol
• Exact Mass: 361.14
• IUPAC Name: (2-methyl-1H-indol-3-yl)methyl-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)diazene
• SMILES: Cc1[nH]c2ccccc2c1C/N=N/c1ncnc2sc3c(c12)CCCC3
• InChI: InChI=1S/C20H19N5S/c1-12-15(13-6-2-4-8-16(13)24-12)10-23-25-19-18-14-7-3-5-9-17(14)26-20(18)22-11-21-19/h2,4,6,8,11,24H,3,5,7,9-10H2,1H3/b25-23+
• InChIKey: KNXONRHLNNGVFF-WJTDDFOZSA-N
• XLogP: 5.64
• TPSA: 66.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	361.47
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2-methyl-1H-indol-3-yl)methyl-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)diazene?

The IUPAC name of (2-methyl-1H-indol-3-yl)methyl-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)diazene (CID 91055746) is (2-methyl-1H-indol-3-yl)methyl-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)diazene.

What is the SMILES notation for (2-methyl-1H-indol-3-yl)methyl-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)diazene?

The canonical SMILES for (2-methyl-1H-indol-3-yl)methyl-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)diazene is Cc1[nH]c2ccccc2c1C/N=N/c1ncnc2sc3c(c12)CCCC3.

What is the InChIKey of (2-methyl-1H-indol-3-yl)methyl-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)diazene?

The InChIKey is KNXONRHLNNGVFF-WJTDDFOZSA-N. The full InChI is InChI=1S/C20H19N5S/c1-12-15(13-6-2-4-8-16(13)24-12)10-23-25-19-18-14-7-3-5-9-17(14)26-20(18)22-11-21-19/h2,4,6,8,11,24H,3,5,7,9-10H2,1H3/b25-23+.

What are the key properties of (2-methyl-1H-indol-3-yl)methyl-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)diazene?

(2-methyl-1H-indol-3-yl)methyl-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)diazene has a molecular weight of 361.47 g/mol, XLogP of 5.64, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2-methyl-1H-indol-3-yl)methyl-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)diazene is sourced from PubChem (CID 91055746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).