tert-butyl 3-[4-[(4-methoxyphenyl)carbamothioylamino]anilino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-11-carboxylate

C28H30N6O3S2 — CID 155813954

About tert-butyl 3-[4-[(4-methoxyphenyl)carbamothioylamino]anilino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-11-carboxylate

tert-butyl 3-[4-[(4-methoxyphenyl)carbamothioylamino]anilino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-11-carboxylate (PubChem CID 155813954) has the molecular formula C28H30N6O3S2 and a molecular weight of 562.72 g/mol. Its IUPAC name is tert-butyl 3-[4-[(4-methoxyphenyl)carbamothioylamino]anilino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-11-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[4-[(4-methoxyphenyl)carbamothioylamino]anilino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-11-carboxylate
• PubChem CID: 155813954
• Molecular Formula: C28H30N6O3S2
• Molecular Weight: 562.72 g/mol
• Exact Mass: 562.18
• IUPAC Name: tert-butyl 3-[4-[(4-methoxyphenyl)carbamothioylamino]anilino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-11-carboxylate
• SMILES: COc1ccc(NC(=S)Nc2ccc(Nc3ncnc4sc5c(c34)CCN(C(=O)OC(C)(C)C)C5)cc2)cc1
• InChI: InChI=1S/C28H30N6O3S2/c1-28(2,3)37-27(35)34-14-13-21-22(15-34)39-25-23(21)24(29-16-30-25)31-17-5-7-18(8-6-17)32-26(38)33-19-9-11-20(36-4)12-10-19/h5-12,16H,13-15H2,1-4H3,(H,29,30,31)(H2,32,33,38)
• InChIKey: DSFYHJCQIYOGOM-UHFFFAOYSA-N
• XLogP: 6.55
• TPSA: 100.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.72
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-[(4-methoxyphenyl)carbamothioylamino]anilino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-11-carboxylate?

The IUPAC name of tert-butyl 3-[4-[(4-methoxyphenyl)carbamothioylamino]anilino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-11-carboxylate (CID 155813954) is tert-butyl 3-[4-[(4-methoxyphenyl)carbamothioylamino]anilino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-11-carboxylate.

What is the SMILES notation for tert-butyl 3-[4-[(4-methoxyphenyl)carbamothioylamino]anilino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-11-carboxylate?

The canonical SMILES for tert-butyl 3-[4-[(4-methoxyphenyl)carbamothioylamino]anilino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-11-carboxylate is COc1ccc(NC(=S)Nc2ccc(Nc3ncnc4sc5c(c34)CCN(C(=O)OC(C)(C)C)C5)cc2)cc1.

What is the InChIKey of tert-butyl 3-[4-[(4-methoxyphenyl)carbamothioylamino]anilino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-11-carboxylate?

The InChIKey is DSFYHJCQIYOGOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N6O3S2/c1-28(2,3)37-27(35)34-14-13-21-22(15-34)39-25-23(21)24(29-16-30-25)31-17-5-7-18(8-6-17)32-26(38)33-19-9-11-20(36-4)12-10-19/h5-12,16H,13-15H2,1-4H3,(H,29,30,31)(H2,32,33,38).

What are the key properties of tert-butyl 3-[4-[(4-methoxyphenyl)carbamothioylamino]anilino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-11-carboxylate?

tert-butyl 3-[4-[(4-methoxyphenyl)carbamothioylamino]anilino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-11-carboxylate has a molecular weight of 562.72 g/mol, XLogP of 6.55, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[4-[(4-methoxyphenyl)carbamothioylamino]anilino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-11-carboxylate is sourced from PubChem (CID 155813954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).