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

C30H35N5O2S — CID 3358252

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

N-butyl-3-[(4-methylphenyl)carbamothioylamino]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide (PubChem CID 3358252) has the molecular formula C30H35N5O2S and a molecular weight of 529.71 g/mol. Its IUPAC name is N-butyl-3-[(4-methylphenyl)carbamothioylamino]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide.

Molecular Properties

• Compound Name: N-butyl-3-[(4-methylphenyl)carbamothioylamino]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide
• PubChem CID: 3358252
• Molecular Formula: C30H35N5O2S
• Molecular Weight: 529.71 g/mol
• Exact Mass: 529.25
• IUPAC Name: N-butyl-3-[(4-methylphenyl)carbamothioylamino]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide
• SMILES: CCCCNC(=O)c1ccc(N2CC3CC(C2)c2cccc(=O)n2C3)c(NC(=S)Nc2ccc(C)cc2)c1
• InChI: InChI=1S/C30H35N5O2S/c1-3-4-14-31-29(37)22-10-13-27(25(16-22)33-30(38)32-24-11-8-20(2)9-12-24)34-17-21-15-23(19-34)26-6-5-7-28(36)35(26)18-21/h5-13,16,21,23H,3-4,14-15,17-19H2,1-2H3,(H,31,37)(H2,32,33,38)
• InChIKey: HOYFOORZKDLBSC-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 78.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.71
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': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-butyl-3-[(4-methylphenyl)carbamothioylamino]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide (CID 3358252) is N-butyl-3-[(4-methylphenyl)carbamothioylamino]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide.

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

The canonical SMILES for N-butyl-3-[(4-methylphenyl)carbamothioylamino]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide is CCCCNC(=O)c1ccc(N2CC3CC(C2)c2cccc(=O)n2C3)c(NC(=S)Nc2ccc(C)cc2)c1.

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

The InChIKey is HOYFOORZKDLBSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N5O2S/c1-3-4-14-31-29(37)22-10-13-27(25(16-22)33-30(38)32-24-11-8-20(2)9-12-24)34-17-21-15-23(19-34)26-6-5-7-28(36)35(26)18-21/h5-13,16,21,23H,3-4,14-15,17-19H2,1-2H3,(H,31,37)(H2,32,33,38).

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

N-butyl-3-[(4-methylphenyl)carbamothioylamino]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide has a molecular weight of 529.71 g/mol, XLogP of 5.12, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-butyl-3-[(4-methylphenyl)carbamothioylamino]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide is sourced from PubChem (CID 3358252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).