1-cyclohexyl-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-[(1R)-1-phenylethyl]thiourea

C27H33N3OS — CID 40603487

About 1-cyclohexyl-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-[(1R)-1-phenylethyl]thiourea

1-cyclohexyl-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-[(1R)-1-phenylethyl]thiourea (PubChem CID 40603487) has the molecular formula C27H33N3OS and a molecular weight of 447.65 g/mol. Its IUPAC name is 1-cyclohexyl-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-[(1R)-1-phenylethyl]thiourea.

Molecular Properties

• Compound Name: 1-cyclohexyl-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-[(1R)-1-phenylethyl]thiourea
• PubChem CID: 40603487
• Molecular Formula: C27H33N3OS
• Molecular Weight: 447.65 g/mol
• Exact Mass: 447.23
• IUPAC Name: 1-cyclohexyl-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-[(1R)-1-phenylethyl]thiourea
• SMILES: Cc1cc(C)c2cc(CN(C(=S)N[C@H](C)c3ccccc3)C3CCCCC3)c(=O)[nH]c2c1
• InChI: InChI=1S/C27H33N3OS/c1-18-14-19(2)24-16-22(26(31)29-25(24)15-18)17-30(23-12-8-5-9-13-23)27(32)28-20(3)21-10-6-4-7-11-21/h4,6-7,10-11,14-16,20,23H,5,8-9,12-13,17H2,1-3H3,(H,28,32)(H,29,31)/t20-/m1/s1
• InChIKey: KVMRHWIPRKHNRS-HXUWFJFHSA-N
• XLogP: 5.92
• TPSA: 48.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	447.65
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-[(1R)-1-phenylethyl]thiourea?

The IUPAC name of 1-cyclohexyl-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-[(1R)-1-phenylethyl]thiourea (CID 40603487) is 1-cyclohexyl-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-[(1R)-1-phenylethyl]thiourea.

What is the SMILES notation for 1-cyclohexyl-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-[(1R)-1-phenylethyl]thiourea?

The canonical SMILES for 1-cyclohexyl-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-[(1R)-1-phenylethyl]thiourea is Cc1cc(C)c2cc(CN(C(=S)N[C@H](C)c3ccccc3)C3CCCCC3)c(=O)[nH]c2c1.

What is the InChIKey of 1-cyclohexyl-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-[(1R)-1-phenylethyl]thiourea?

The InChIKey is KVMRHWIPRKHNRS-HXUWFJFHSA-N. The full InChI is InChI=1S/C27H33N3OS/c1-18-14-19(2)24-16-22(26(31)29-25(24)15-18)17-30(23-12-8-5-9-13-23)27(32)28-20(3)21-10-6-4-7-11-21/h4,6-7,10-11,14-16,20,23H,5,8-9,12-13,17H2,1-3H3,(H,28,32)(H,29,31)/t20-/m1/s1.

What are the key properties of 1-cyclohexyl-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-[(1R)-1-phenylethyl]thiourea?

1-cyclohexyl-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-[(1R)-1-phenylethyl]thiourea has a molecular weight of 447.65 g/mol, XLogP of 5.92, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclohexyl-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-[(1R)-1-phenylethyl]thiourea is sourced from PubChem (CID 40603487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).