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

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

3-[(3,5-dimethylphenyl)carbamothioylamino]-N-[(4-methylphenyl)methyl]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide (PubChem CID 3662768) has the molecular formula C35H37N5O2S and a molecular weight of 591.78 g/mol. Its IUPAC name is 3-[(3,5-dimethylphenyl)carbamothioylamino]-N-[(4-methylphenyl)methyl]-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-[(4-methylphenyl)methyl]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide
PubChem CID	3662768
Molecular Formula	C35H37N5O2S
Molecular Weight	591.78 g/mol
Exact Mass	591.27
IUPAC Name	3-[(3,5-dimethylphenyl)carbamothioylamino]-N-[(4-methylphenyl)methyl]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide
SMILES	Cc1ccc(CNC(=O)c2ccc(N3CC4CC(C3)c3cccc(=O)n3C4)c(NC(=S)Nc3cc(C)cc(C)c3)c2)cc1
InChI	InChI=1S/C35H37N5O2S/c1-22-7-9-25(10-8-22)18-36-34(42)27-11-12-32(30(17-27)38-35(43)37-29-14-23(2)13-24(3)15-29)39-19-26-16-28(21-39)31-5-4-6-33(41)40(31)20-26/h4-15,17,26,28H,16,18-21H2,1-3H3,(H,36,42)(H2,37,38,43)
InChIKey	KATIVXQGKWXVOQ-UHFFFAOYSA-N
XLogP	6.14
TPSA	78.40 Å²
H-Bond Donors	3
H-Bond Acceptors	5
Rotatable Bonds	6
Heavy Atoms	43
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.78
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 3-[(3,5-dimethylphenyl)carbamothioylamino]-N-[(4-methylphenyl)methyl]-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-[(4-methylphenyl)methyl]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide (CID 3662768) is 3-[(3,5-dimethylphenyl)carbamothioylamino]-N-[(4-methylphenyl)methyl]-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-[(4-methylphenyl)methyl]-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-[(4-methylphenyl)methyl]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide is Cc1ccc(CNC(=O)c2ccc(N3CC4CC(C3)c3cccc(=O)n3C4)c(NC(=S)Nc3cc(C)cc(C)c3)c2)cc1.

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

The InChIKey is KATIVXQGKWXVOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37N5O2S/c1-22-7-9-25(10-8-22)18-36-34(42)27-11-12-32(30(17-27)38-35(43)37-29-14-23(2)13-24(3)15-29)39-19-26-16-28(21-39)31-5-4-6-33(41)40(31)20-26/h4-15,17,26,28H,16,18-21H2,1-3H3,(H,36,42)(H2,37,38,43).

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

3-[(3,5-dimethylphenyl)carbamothioylamino]-N-[(4-methylphenyl)methyl]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide has a molecular weight of 591.78 g/mol, XLogP of 6.14, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3,5-dimethylphenyl)carbamothioylamino]-N-[(4-methylphenyl)methyl]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide is sourced from PubChem (CID 3662768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).