1-(4-chlorophenyl)-3-[2-[(1S,3R)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]ethyl]thiourea

C23H26ClN3S — CID 92918112

About 1-(4-chlorophenyl)-3-[2-[(1S,3R)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]ethyl]thiourea

1-(4-chlorophenyl)-3-[2-[(1S,3R)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]ethyl]thiourea (PubChem CID 92918112) has the molecular formula C23H26ClN3S and a molecular weight of 412.00 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[2-[(1S,3R)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]ethyl]thiourea.

Molecular Properties

• Compound Name: 1-(4-chlorophenyl)-3-[2-[(1S,3R)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]ethyl]thiourea
• PubChem CID: 92918112
• Molecular Formula: C23H26ClN3S
• Molecular Weight: 412.00 g/mol
• Exact Mass: 411.15
• IUPAC Name: 1-(4-chlorophenyl)-3-[2-[(1S,3R)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]ethyl]thiourea
• SMILES: Cc1[nH]c2ccccc2c1[C@@H]1[C@H](CCNC(=S)Nc2ccc(Cl)cc2)C1(C)C
• InChI: InChI=1S/C23H26ClN3S/c1-14-20(17-6-4-5-7-19(17)26-14)21-18(23(21,2)3)12-13-25-22(28)27-16-10-8-15(24)9-11-16/h4-11,18,21,26H,12-13H2,1-3H3,(H2,25,27,28)/t18-,21-/m0/s1
• InChIKey: ZONYZKLNGMMSCG-RXVVDRJESA-N
• XLogP: 6.25
• TPSA: 39.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 1
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	412.00
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-[2-[(1S,3R)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]ethyl]thiourea?

The IUPAC name of 1-(4-chlorophenyl)-3-[2-[(1S,3R)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]ethyl]thiourea (CID 92918112) is 1-(4-chlorophenyl)-3-[2-[(1S,3R)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]ethyl]thiourea.

What is the SMILES notation for 1-(4-chlorophenyl)-3-[2-[(1S,3R)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]ethyl]thiourea?

The canonical SMILES for 1-(4-chlorophenyl)-3-[2-[(1S,3R)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]ethyl]thiourea is Cc1[nH]c2ccccc2c1[C@@H]1[C@H](CCNC(=S)Nc2ccc(Cl)cc2)C1(C)C.

What is the InChIKey of 1-(4-chlorophenyl)-3-[2-[(1S,3R)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]ethyl]thiourea?

The InChIKey is ZONYZKLNGMMSCG-RXVVDRJESA-N. The full InChI is InChI=1S/C23H26ClN3S/c1-14-20(17-6-4-5-7-19(17)26-14)21-18(23(21,2)3)12-13-25-22(28)27-16-10-8-15(24)9-11-16/h4-11,18,21,26H,12-13H2,1-3H3,(H2,25,27,28)/t18-,21-/m0/s1.

What are the key properties of 1-(4-chlorophenyl)-3-[2-[(1S,3R)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]ethyl]thiourea?

1-(4-chlorophenyl)-3-[2-[(1S,3R)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]ethyl]thiourea has a molecular weight of 412.00 g/mol, XLogP of 6.25, 5 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-chlorophenyl)-3-[2-[(1S,3R)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]ethyl]thiourea is sourced from PubChem (CID 92918112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).