3-cyclohexyl-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(thiophen-2-ylmethyl)thiourea

C23H27N3OS2 — CID 1141375

About 3-cyclohexyl-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(thiophen-2-ylmethyl)thiourea

3-cyclohexyl-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(thiophen-2-ylmethyl)thiourea (PubChem CID 1141375) has the molecular formula C23H27N3OS2 and a molecular weight of 425.62 g/mol. Its IUPAC name is 3-cyclohexyl-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(thiophen-2-ylmethyl)thiourea.

Molecular Properties

• Compound Name: 3-cyclohexyl-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(thiophen-2-ylmethyl)thiourea
• PubChem CID: 1141375
• Molecular Formula: C23H27N3OS2
• Molecular Weight: 425.62 g/mol
• Exact Mass: 425.16
• IUPAC Name: 3-cyclohexyl-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(thiophen-2-ylmethyl)thiourea
• SMILES: Cc1ccc2[nH]c(=O)c(CN(Cc3cccs3)C(=S)NC3CCCCC3)cc2c1
• InChI: InChI=1S/C23H27N3OS2/c1-16-9-10-21-17(12-16)13-18(22(27)25-21)14-26(15-20-8-5-11-29-20)23(28)24-19-6-3-2-4-7-19/h5,8-13,19H,2-4,6-7,14-15H2,1H3,(H,24,28)(H,25,27)
• InChIKey: BIWQGVAYLNHWER-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 48.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	425.62
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(thiophen-2-ylmethyl)thiourea?

The IUPAC name of 3-cyclohexyl-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(thiophen-2-ylmethyl)thiourea (CID 1141375) is 3-cyclohexyl-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(thiophen-2-ylmethyl)thiourea.

What is the SMILES notation for 3-cyclohexyl-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(thiophen-2-ylmethyl)thiourea?

The canonical SMILES for 3-cyclohexyl-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(thiophen-2-ylmethyl)thiourea is Cc1ccc2[nH]c(=O)c(CN(Cc3cccs3)C(=S)NC3CCCCC3)cc2c1.

What is the InChIKey of 3-cyclohexyl-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(thiophen-2-ylmethyl)thiourea?

The InChIKey is BIWQGVAYLNHWER-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3OS2/c1-16-9-10-21-17(12-16)13-18(22(27)25-21)14-26(15-20-8-5-11-29-20)23(28)24-19-6-3-2-4-7-19/h5,8-13,19H,2-4,6-7,14-15H2,1H3,(H,24,28)(H,25,27).

What are the key properties of 3-cyclohexyl-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(thiophen-2-ylmethyl)thiourea?

3-cyclohexyl-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(thiophen-2-ylmethyl)thiourea has a molecular weight of 425.62 g/mol, XLogP of 5.11, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyclohexyl-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(thiophen-2-ylmethyl)thiourea is sourced from PubChem (CID 1141375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).