3-[(3,5-dimethylphenyl)carbamothioylamino]-N-(3-methoxypropyl)-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide

C31H37N5O3S — CID 3672579

About 3-[(3,5-dimethylphenyl)carbamothioylamino]-N-(3-methoxypropyl)-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide

3-[(3,5-dimethylphenyl)carbamothioylamino]-N-(3-methoxypropyl)-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide (PubChem CID 3672579) has the molecular formula C31H37N5O3S and a molecular weight of 559.74 g/mol. Its IUPAC name is 3-[(3,5-dimethylphenyl)carbamothioylamino]-N-(3-methoxypropyl)-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide.

Molecular Properties

• Compound Name: 3-[(3,5-dimethylphenyl)carbamothioylamino]-N-(3-methoxypropyl)-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide
• PubChem CID: 3672579
• Molecular Formula: C31H37N5O3S
• Molecular Weight: 559.74 g/mol
• Exact Mass: 559.26
• IUPAC Name: 3-[(3,5-dimethylphenyl)carbamothioylamino]-N-(3-methoxypropyl)-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide
• SMILES: COCCCNC(=O)c1ccc(N2CC3CC(C2)c2cccc(=O)n2C3)c(NC(=S)Nc2cc(C)cc(C)c2)c1
• InChI: InChI=1S/C31H37N5O3S/c1-20-12-21(2)14-25(13-20)33-31(40)34-26-16-23(30(38)32-10-5-11-39-3)8-9-28(26)35-17-22-15-24(19-35)27-6-4-7-29(37)36(27)18-22/h4,6-9,12-14,16,22,24H,5,10-11,15,17-19H2,1-3H3,(H,32,38)(H2,33,34,40)
• InChIKey: MLINKAORJSOSLS-UHFFFAOYSA-N
• XLogP: 4.66
• TPSA: 87.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.74
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(3,5-dimethylphenyl)carbamothioylamino]-N-(3-methoxypropyl)-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide?

The IUPAC name of 3-[(3,5-dimethylphenyl)carbamothioylamino]-N-(3-methoxypropyl)-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide (CID 3672579) is 3-[(3,5-dimethylphenyl)carbamothioylamino]-N-(3-methoxypropyl)-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide.

What is the SMILES notation for 3-[(3,5-dimethylphenyl)carbamothioylamino]-N-(3-methoxypropyl)-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide?

The canonical SMILES for 3-[(3,5-dimethylphenyl)carbamothioylamino]-N-(3-methoxypropyl)-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide is COCCCNC(=O)c1ccc(N2CC3CC(C2)c2cccc(=O)n2C3)c(NC(=S)Nc2cc(C)cc(C)c2)c1.

What is the InChIKey of 3-[(3,5-dimethylphenyl)carbamothioylamino]-N-(3-methoxypropyl)-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide?

The InChIKey is MLINKAORJSOSLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N5O3S/c1-20-12-21(2)14-25(13-20)33-31(40)34-26-16-23(30(38)32-10-5-11-39-3)8-9-28(26)35-17-22-15-24(19-35)27-6-4-7-29(37)36(27)18-22/h4,6-9,12-14,16,22,24H,5,10-11,15,17-19H2,1-3H3,(H,32,38)(H2,33,34,40).

What are the key properties of 3-[(3,5-dimethylphenyl)carbamothioylamino]-N-(3-methoxypropyl)-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide?

3-[(3,5-dimethylphenyl)carbamothioylamino]-N-(3-methoxypropyl)-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide has a molecular weight of 559.74 g/mol, XLogP of 4.66, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3,5-dimethylphenyl)carbamothioylamino]-N-(3-methoxypropyl)-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide is sourced from PubChem (CID 3672579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).