4-(3-chloro-4-cyano-2-methylphenyl)-5-hydroxy-N-(2-methylpropyl)-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-ene-8-carbothioamide

C20H22ClN5O2S — CID 91449101

About 4-(3-chloro-4-cyano-2-methylphenyl)-5-hydroxy-N-(2-methylpropyl)-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-ene-8-carbothioamide

4-(3-chloro-4-cyano-2-methylphenyl)-5-hydroxy-N-(2-methylpropyl)-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-ene-8-carbothioamide (PubChem CID 91449101) has the molecular formula C20H22ClN5O2S and a molecular weight of 431.95 g/mol. Its IUPAC name is 4-(3-chloro-4-cyano-2-methylphenyl)-5-hydroxy-N-(2-methylpropyl)-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-ene-8-carbothioamide.

Molecular Properties

• Compound Name: 4-(3-chloro-4-cyano-2-methylphenyl)-5-hydroxy-N-(2-methylpropyl)-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-ene-8-carbothioamide
• PubChem CID: 91449101
• Molecular Formula: C20H22ClN5O2S
• Molecular Weight: 431.95 g/mol
• Exact Mass: 431.12
• IUPAC Name: 4-(3-chloro-4-cyano-2-methylphenyl)-5-hydroxy-N-(2-methylpropyl)-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-ene-8-carbothioamide
• SMILES: Cc1c(-n2c(O)c3n(c2=O)C2CC3N(C(=S)NCC(C)C)C2)ccc(C#N)c1Cl
• InChI: InChI=1S/C20H22ClN5O2S/c1-10(2)8-23-19(29)24-9-13-6-15(24)17-18(27)26(20(28)25(13)17)14-5-4-12(7-22)16(21)11(14)3/h4-5,10,13,15,27H,6,8-9H2,1-3H3,(H,23,29)
• InChIKey: UAOXDWALJMDZDI-UHFFFAOYSA-N
• XLogP: 3.01
• TPSA: 86.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	431.95
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-4-cyano-2-methylphenyl)-5-hydroxy-N-(2-methylpropyl)-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-ene-8-carbothioamide?

The IUPAC name of 4-(3-chloro-4-cyano-2-methylphenyl)-5-hydroxy-N-(2-methylpropyl)-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-ene-8-carbothioamide (CID 91449101) is 4-(3-chloro-4-cyano-2-methylphenyl)-5-hydroxy-N-(2-methylpropyl)-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-ene-8-carbothioamide.

What is the SMILES notation for 4-(3-chloro-4-cyano-2-methylphenyl)-5-hydroxy-N-(2-methylpropyl)-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-ene-8-carbothioamide?

The canonical SMILES for 4-(3-chloro-4-cyano-2-methylphenyl)-5-hydroxy-N-(2-methylpropyl)-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-ene-8-carbothioamide is Cc1c(-n2c(O)c3n(c2=O)C2CC3N(C(=S)NCC(C)C)C2)ccc(C#N)c1Cl.

What is the InChIKey of 4-(3-chloro-4-cyano-2-methylphenyl)-5-hydroxy-N-(2-methylpropyl)-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-ene-8-carbothioamide?

The InChIKey is UAOXDWALJMDZDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN5O2S/c1-10(2)8-23-19(29)24-9-13-6-15(24)17-18(27)26(20(28)25(13)17)14-5-4-12(7-22)16(21)11(14)3/h4-5,10,13,15,27H,6,8-9H2,1-3H3,(H,23,29).

What are the key properties of 4-(3-chloro-4-cyano-2-methylphenyl)-5-hydroxy-N-(2-methylpropyl)-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-ene-8-carbothioamide?

4-(3-chloro-4-cyano-2-methylphenyl)-5-hydroxy-N-(2-methylpropyl)-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-ene-8-carbothioamide has a molecular weight of 431.95 g/mol, XLogP of 3.01, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3-chloro-4-cyano-2-methylphenyl)-5-hydroxy-N-(2-methylpropyl)-3-oxo-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-ene-8-carbothioamide is sourced from PubChem (CID 91449101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).