O-[(9-methyl-6-methylidene-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl)] N-(hydroxycarbamoyl)carbamothioate

C22H28N2O4S — CID 155748684

About O-[(9-methyl-6-methylidene-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl)] N-(hydroxycarbamoyl)carbamothioate

O-[(9-methyl-6-methylidene-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl)] N-(hydroxycarbamoyl)carbamothioate (PubChem CID 155748684) has the molecular formula C22H28N2O4S and a molecular weight of 416.54 g/mol. Its IUPAC name is O-[(9-methyl-6-methylidene-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl)] N-(hydroxycarbamoyl)carbamothioate.

Molecular Properties

• Compound Name: O-[(9-methyl-6-methylidene-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl)] N-(hydroxycarbamoyl)carbamothioate
• PubChem CID: 155748684
• Molecular Formula: C22H28N2O4S
• Molecular Weight: 416.54 g/mol
• Exact Mass: 416.18
• IUPAC Name: O-[(9-methyl-6-methylidene-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl)] N-(hydroxycarbamoyl)carbamothioate
• SMILES: C=C1Oc2cc(CCCCC)cc(OC(=S)NC(=O)NO)c2C2C=C(C)CCC12
• InChI: InChI=1S/C22H28N2O4S/c1-4-5-6-7-15-11-18-20(19(12-15)28-22(29)23-21(25)24-26)17-10-13(2)8-9-16(17)14(3)27-18/h10-12,16-17,26H,3-9H2,1-2H3,(H2,23,24,25,29)
• InChIKey: FNWMIOYHXGIUOT-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 79.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	416.54
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of O-[(9-methyl-6-methylidene-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl)] N-(hydroxycarbamoyl)carbamothioate?

The IUPAC name of O-[(9-methyl-6-methylidene-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl)] N-(hydroxycarbamoyl)carbamothioate (CID 155748684) is O-[(9-methyl-6-methylidene-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl)] N-(hydroxycarbamoyl)carbamothioate.

What is the SMILES notation for O-[(9-methyl-6-methylidene-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl)] N-(hydroxycarbamoyl)carbamothioate?

The canonical SMILES for O-[(9-methyl-6-methylidene-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl)] N-(hydroxycarbamoyl)carbamothioate is C=C1Oc2cc(CCCCC)cc(OC(=S)NC(=O)NO)c2C2C=C(C)CCC12.

What is the InChIKey of O-[(9-methyl-6-methylidene-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl)] N-(hydroxycarbamoyl)carbamothioate?

The InChIKey is FNWMIOYHXGIUOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O4S/c1-4-5-6-7-15-11-18-20(19(12-15)28-22(29)23-21(25)24-26)17-10-13(2)8-9-16(17)14(3)27-18/h10-12,16-17,26H,3-9H2,1-2H3,(H2,23,24,25,29).

What are the key properties of O-[(9-methyl-6-methylidene-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl)] N-(hydroxycarbamoyl)carbamothioate?

O-[(9-methyl-6-methylidene-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl)] N-(hydroxycarbamoyl)carbamothioate has a molecular weight of 416.54 g/mol, XLogP of 5.12, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for O-[(9-methyl-6-methylidene-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl)] N-(hydroxycarbamoyl)carbamothioate is sourced from PubChem (CID 155748684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).