1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-[3-[(4-methoxyphenyl)sulfamoyl]-4-pyrrolidin-1-ylphenyl]thiourea

C25H32N4O3S2 — CID 26058706

About 1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-[3-[(4-methoxyphenyl)sulfamoyl]-4-pyrrolidin-1-ylphenyl]thiourea

1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-[3-[(4-methoxyphenyl)sulfamoyl]-4-pyrrolidin-1-ylphenyl]thiourea (PubChem CID 26058706) has the molecular formula C25H32N4O3S2 and a molecular weight of 500.69 g/mol. Its IUPAC name is 1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-[3-[(4-methoxyphenyl)sulfamoyl]-4-pyrrolidin-1-ylphenyl]thiourea.

Molecular Properties

• Compound Name: 1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-[3-[(4-methoxyphenyl)sulfamoyl]-4-pyrrolidin-1-ylphenyl]thiourea
• PubChem CID: 26058706
• Molecular Formula: C25H32N4O3S2
• Molecular Weight: 500.69 g/mol
• Exact Mass: 500.19
• IUPAC Name: 1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-[3-[(4-methoxyphenyl)sulfamoyl]-4-pyrrolidin-1-ylphenyl]thiourea
• SMILES: COc1ccc(NS(=O)(=O)c2cc(NC(=S)N[C@@H]3C[C@H]4CC[C@@H]3C4)ccc2N2CCCC2)cc1
• InChI: InChI=1S/C25H32N4O3S2/c1-32-21-9-6-19(7-10-21)28-34(30,31)24-16-20(8-11-23(24)29-12-2-3-13-29)26-25(33)27-22-15-17-4-5-18(22)14-17/h6-11,16-18,22,28H,2-5,12-15H2,1H3,(H2,26,27,33)/t17-,18+,22+/m0/s1
• InChIKey: YWUINEOAZLVAQG-NJNPRVFISA-N
• XLogP: 4.57
• TPSA: 82.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.69
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-[3-[(4-methoxyphenyl)sulfamoyl]-4-pyrrolidin-1-ylphenyl]thiourea?

The IUPAC name of 1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-[3-[(4-methoxyphenyl)sulfamoyl]-4-pyrrolidin-1-ylphenyl]thiourea (CID 26058706) is 1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-[3-[(4-methoxyphenyl)sulfamoyl]-4-pyrrolidin-1-ylphenyl]thiourea.

What is the SMILES notation for 1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-[3-[(4-methoxyphenyl)sulfamoyl]-4-pyrrolidin-1-ylphenyl]thiourea?

The canonical SMILES for 1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-[3-[(4-methoxyphenyl)sulfamoyl]-4-pyrrolidin-1-ylphenyl]thiourea is COc1ccc(NS(=O)(=O)c2cc(NC(=S)N[C@@H]3C[C@H]4CC[C@@H]3C4)ccc2N2CCCC2)cc1.

What is the InChIKey of 1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-[3-[(4-methoxyphenyl)sulfamoyl]-4-pyrrolidin-1-ylphenyl]thiourea?

The InChIKey is YWUINEOAZLVAQG-NJNPRVFISA-N. The full InChI is InChI=1S/C25H32N4O3S2/c1-32-21-9-6-19(7-10-21)28-34(30,31)24-16-20(8-11-23(24)29-12-2-3-13-29)26-25(33)27-22-15-17-4-5-18(22)14-17/h6-11,16-18,22,28H,2-5,12-15H2,1H3,(H2,26,27,33)/t17-,18+,22+/m0/s1.

What are the key properties of 1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-[3-[(4-methoxyphenyl)sulfamoyl]-4-pyrrolidin-1-ylphenyl]thiourea?

1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-[3-[(4-methoxyphenyl)sulfamoyl]-4-pyrrolidin-1-ylphenyl]thiourea has a molecular weight of 500.69 g/mol, XLogP of 4.57, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-[3-[(4-methoxyphenyl)sulfamoyl]-4-pyrrolidin-1-ylphenyl]thiourea is sourced from PubChem (CID 26058706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).