1-[2-(4-methoxyphenyl)ethyl]-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]thiourea

C23H27N5OS — CID 18206253

About 1-[2-(4-methoxyphenyl)ethyl]-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]thiourea

1-[2-(4-methoxyphenyl)ethyl]-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]thiourea (PubChem CID 18206253) has the molecular formula C23H27N5OS and a molecular weight of 421.57 g/mol. Its IUPAC name is 1-[2-(4-methoxyphenyl)ethyl]-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]thiourea.

Molecular Properties

• Compound Name: 1-[2-(4-methoxyphenyl)ethyl]-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]thiourea
• PubChem CID: 18206253
• Molecular Formula: C23H27N5OS
• Molecular Weight: 421.57 g/mol
• Exact Mass: 421.19
• IUPAC Name: 1-[2-(4-methoxyphenyl)ethyl]-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]thiourea
• SMILES: COc1ccc(CCNC(=S)Nc2cccc(-c3nnc4n3CCCCC4)c2)cc1
• InChI: InChI=1S/C23H27N5OS/c1-29-20-11-9-17(10-12-20)13-14-24-23(30)25-19-7-5-6-18(16-19)22-27-26-21-8-3-2-4-15-28(21)22/h5-7,9-12,16H,2-4,8,13-15H2,1H3,(H2,24,25,30)
• InChIKey: RGWVSLATNDAJGD-UHFFFAOYSA-N
• XLogP: 4.21
• TPSA: 64.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	421.57
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-methoxyphenyl)ethyl]-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]thiourea?

The IUPAC name of 1-[2-(4-methoxyphenyl)ethyl]-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]thiourea (CID 18206253) is 1-[2-(4-methoxyphenyl)ethyl]-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]thiourea.

What is the SMILES notation for 1-[2-(4-methoxyphenyl)ethyl]-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]thiourea?

The canonical SMILES for 1-[2-(4-methoxyphenyl)ethyl]-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]thiourea is COc1ccc(CCNC(=S)Nc2cccc(-c3nnc4n3CCCCC4)c2)cc1.

What is the InChIKey of 1-[2-(4-methoxyphenyl)ethyl]-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]thiourea?

The InChIKey is RGWVSLATNDAJGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5OS/c1-29-20-11-9-17(10-12-20)13-14-24-23(30)25-19-7-5-6-18(16-19)22-27-26-21-8-3-2-4-15-28(21)22/h5-7,9-12,16H,2-4,8,13-15H2,1H3,(H2,24,25,30).

What are the key properties of 1-[2-(4-methoxyphenyl)ethyl]-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]thiourea?

1-[2-(4-methoxyphenyl)ethyl]-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]thiourea has a molecular weight of 421.57 g/mol, XLogP of 4.21, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(4-methoxyphenyl)ethyl]-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]thiourea is sourced from PubChem (CID 18206253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).