1-cyclopentyl-3-[3-(dimethylamino)propyl]-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea

C22H32N4OS — CID 3169907

About 1-cyclopentyl-3-[3-(dimethylamino)propyl]-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea

1-cyclopentyl-3-[3-(dimethylamino)propyl]-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea (PubChem CID 3169907) has the molecular formula C22H32N4OS and a molecular weight of 400.59 g/mol. Its IUPAC name is 1-cyclopentyl-3-[3-(dimethylamino)propyl]-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea.

Molecular Properties

• Compound Name: 1-cyclopentyl-3-[3-(dimethylamino)propyl]-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea
• PubChem CID: 3169907
• Molecular Formula: C22H32N4OS
• Molecular Weight: 400.59 g/mol
• Exact Mass: 400.23
• IUPAC Name: 1-cyclopentyl-3-[3-(dimethylamino)propyl]-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea
• SMILES: Cc1cccc2cc(CN(C(=S)NCCCN(C)C)C3CCCC3)c(=O)[nH]c12
• InChI: InChI=1S/C22H32N4OS/c1-16-8-6-9-17-14-18(21(27)24-20(16)17)15-26(19-10-4-5-11-19)22(28)23-12-7-13-25(2)3/h6,8-9,14,19H,4-5,7,10-13,15H2,1-3H3,(H,23,28)(H,24,27)
• InChIKey: JPIDUOAPZLSYQF-UHFFFAOYSA-N
• XLogP: 3.41
• TPSA: 51.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	400.59
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-cyclopentyl-3-[3-(dimethylamino)propyl]-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea?

The IUPAC name of 1-cyclopentyl-3-[3-(dimethylamino)propyl]-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea (CID 3169907) is 1-cyclopentyl-3-[3-(dimethylamino)propyl]-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea.

What is the SMILES notation for 1-cyclopentyl-3-[3-(dimethylamino)propyl]-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea?

The canonical SMILES for 1-cyclopentyl-3-[3-(dimethylamino)propyl]-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea is Cc1cccc2cc(CN(C(=S)NCCCN(C)C)C3CCCC3)c(=O)[nH]c12.

What is the InChIKey of 1-cyclopentyl-3-[3-(dimethylamino)propyl]-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea?

The InChIKey is JPIDUOAPZLSYQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4OS/c1-16-8-6-9-17-14-18(21(27)24-20(16)17)15-26(19-10-4-5-11-19)22(28)23-12-7-13-25(2)3/h6,8-9,14,19H,4-5,7,10-13,15H2,1-3H3,(H,23,28)(H,24,27).

What are the key properties of 1-cyclopentyl-3-[3-(dimethylamino)propyl]-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea?

1-cyclopentyl-3-[3-(dimethylamino)propyl]-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea has a molecular weight of 400.59 g/mol, XLogP of 3.41, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclopentyl-3-[3-(dimethylamino)propyl]-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea is sourced from PubChem (CID 3169907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).