1-butyl-3-[2-[2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]ethylsulfanyl]urea

C21H31N3OS — CID 22308267

About 1-butyl-3-[2-[2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]ethylsulfanyl]urea

1-butyl-3-[2-[2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]ethylsulfanyl]urea (PubChem CID 22308267) has the molecular formula C21H31N3OS and a molecular weight of 373.57 g/mol. Its IUPAC name is 1-butyl-3-[2-[2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]ethylsulfanyl]urea.

Molecular Properties

• Compound Name: 1-butyl-3-[2-[2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]ethylsulfanyl]urea
• PubChem CID: 22308267
• Molecular Formula: C21H31N3OS
• Molecular Weight: 373.57 g/mol
• Exact Mass: 373.22
• IUPAC Name: 1-butyl-3-[2-[2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]ethylsulfanyl]urea
• SMILES: CCCCNC(=O)NSCCC1C(c2c(C)[nH]c3ccccc23)C1(C)C
• InChI: InChI=1S/C21H31N3OS/c1-5-6-12-22-20(25)24-26-13-11-16-19(21(16,3)4)18-14(2)23-17-10-8-7-9-15(17)18/h7-10,16,19,23H,5-6,11-13H2,1-4H3,(H2,22,24,25)
• InChIKey: RSPJJWJYGBMURR-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 56.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	373.57
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[2-[2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]ethylsulfanyl]urea?

The IUPAC name of 1-butyl-3-[2-[2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]ethylsulfanyl]urea (CID 22308267) is 1-butyl-3-[2-[2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]ethylsulfanyl]urea.

What is the SMILES notation for 1-butyl-3-[2-[2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]ethylsulfanyl]urea?

The canonical SMILES for 1-butyl-3-[2-[2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]ethylsulfanyl]urea is CCCCNC(=O)NSCCC1C(c2c(C)[nH]c3ccccc23)C1(C)C.

What is the InChIKey of 1-butyl-3-[2-[2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]ethylsulfanyl]urea?

The InChIKey is RSPJJWJYGBMURR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3OS/c1-5-6-12-22-20(25)24-26-13-11-16-19(21(16,3)4)18-14(2)23-17-10-8-7-9-15(17)18/h7-10,16,19,23H,5-6,11-13H2,1-4H3,(H2,22,24,25).

What are the key properties of 1-butyl-3-[2-[2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]ethylsulfanyl]urea?

1-butyl-3-[2-[2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]ethylsulfanyl]urea has a molecular weight of 373.57 g/mol, XLogP of 5.35, 8 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-butyl-3-[2-[2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]ethylsulfanyl]urea is sourced from PubChem (CID 22308267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).