1-(2-bicyclo[2.2.1]heptanyl)-3-[4-[4-(2-bicyclo[2.2.1]heptanylcarbamothioylamino)-3-methoxyphenyl]-2-methoxyphenyl]thiourea

C30H38N4O2S2 — CID 5043187

About 1-(2-bicyclo[2.2.1]heptanyl)-3-[4-[4-(2-bicyclo[2.2.1]heptanylcarbamothioylamino)-3-methoxyphenyl]-2-methoxyphenyl]thiourea

1-(2-bicyclo[2.2.1]heptanyl)-3-[4-[4-(2-bicyclo[2.2.1]heptanylcarbamothioylamino)-3-methoxyphenyl]-2-methoxyphenyl]thiourea (PubChem CID 5043187) has the molecular formula C30H38N4O2S2 and a molecular weight of 550.79 g/mol. Its IUPAC name is 1-(2-bicyclo[2.2.1]heptanyl)-3-[4-[4-(2-bicyclo[2.2.1]heptanylcarbamothioylamino)-3-methoxyphenyl]-2-methoxyphenyl]thiourea.

Molecular Properties

• Compound Name: 1-(2-bicyclo[2.2.1]heptanyl)-3-[4-[4-(2-bicyclo[2.2.1]heptanylcarbamothioylamino)-3-methoxyphenyl]-2-methoxyphenyl]thiourea
• PubChem CID: 5043187
• Molecular Formula: C30H38N4O2S2
• Molecular Weight: 550.79 g/mol
• Exact Mass: 550.24
• IUPAC Name: 1-(2-bicyclo[2.2.1]heptanyl)-3-[4-[4-(2-bicyclo[2.2.1]heptanylcarbamothioylamino)-3-methoxyphenyl]-2-methoxyphenyl]thiourea
• SMILES: COc1cc(-c2ccc(NC(=S)NC3CC4CCC3C4)c(OC)c2)ccc1NC(=S)NC1CC2CCC1C2
• InChI: InChI=1S/C30H38N4O2S2/c1-35-27-15-19(7-9-23(27)31-29(37)33-25-13-17-3-5-21(25)11-17)20-8-10-24(28(16-20)36-2)32-30(38)34-26-14-18-4-6-22(26)12-18/h7-10,15-18,21-22,25-26H,3-6,11-14H2,1-2H3,(H2,31,33,37)(H2,32,34,38)
• InChIKey: AFWNBFVUVZDZGH-UHFFFAOYSA-N
• XLogP: 6.32
• TPSA: 66.58 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.79
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(2-bicyclo[2.2.1]heptanyl)-3-[4-[4-(2-bicyclo[2.2.1]heptanylcarbamothioylamino)-3-methoxyphenyl]-2-methoxyphenyl]thiourea?

The IUPAC name of 1-(2-bicyclo[2.2.1]heptanyl)-3-[4-[4-(2-bicyclo[2.2.1]heptanylcarbamothioylamino)-3-methoxyphenyl]-2-methoxyphenyl]thiourea (CID 5043187) is 1-(2-bicyclo[2.2.1]heptanyl)-3-[4-[4-(2-bicyclo[2.2.1]heptanylcarbamothioylamino)-3-methoxyphenyl]-2-methoxyphenyl]thiourea.

What is the SMILES notation for 1-(2-bicyclo[2.2.1]heptanyl)-3-[4-[4-(2-bicyclo[2.2.1]heptanylcarbamothioylamino)-3-methoxyphenyl]-2-methoxyphenyl]thiourea?

The canonical SMILES for 1-(2-bicyclo[2.2.1]heptanyl)-3-[4-[4-(2-bicyclo[2.2.1]heptanylcarbamothioylamino)-3-methoxyphenyl]-2-methoxyphenyl]thiourea is COc1cc(-c2ccc(NC(=S)NC3CC4CCC3C4)c(OC)c2)ccc1NC(=S)NC1CC2CCC1C2.

What is the InChIKey of 1-(2-bicyclo[2.2.1]heptanyl)-3-[4-[4-(2-bicyclo[2.2.1]heptanylcarbamothioylamino)-3-methoxyphenyl]-2-methoxyphenyl]thiourea?

The InChIKey is AFWNBFVUVZDZGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N4O2S2/c1-35-27-15-19(7-9-23(27)31-29(37)33-25-13-17-3-5-21(25)11-17)20-8-10-24(28(16-20)36-2)32-30(38)34-26-14-18-4-6-22(26)12-18/h7-10,15-18,21-22,25-26H,3-6,11-14H2,1-2H3,(H2,31,33,37)(H2,32,34,38).

What are the key properties of 1-(2-bicyclo[2.2.1]heptanyl)-3-[4-[4-(2-bicyclo[2.2.1]heptanylcarbamothioylamino)-3-methoxyphenyl]-2-methoxyphenyl]thiourea?

1-(2-bicyclo[2.2.1]heptanyl)-3-[4-[4-(2-bicyclo[2.2.1]heptanylcarbamothioylamino)-3-methoxyphenyl]-2-methoxyphenyl]thiourea has a molecular weight of 550.79 g/mol, XLogP of 6.32, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-bicyclo[2.2.1]heptanyl)-3-[4-[4-(2-bicyclo[2.2.1]heptanylcarbamothioylamino)-3-methoxyphenyl]-2-methoxyphenyl]thiourea is sourced from PubChem (CID 5043187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).