1-(1,3-benzodioxol-5-ylmethyl)-1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-[(1R)-1-phenylethyl]thiourea

C29H29N3O3S — CID 1174855

About 1-(1,3-benzodioxol-5-ylmethyl)-1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-[(1R)-1-phenylethyl]thiourea

1-(1,3-benzodioxol-5-ylmethyl)-1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-[(1R)-1-phenylethyl]thiourea (PubChem CID 1174855) has the molecular formula C29H29N3O3S and a molecular weight of 499.64 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-[(1R)-1-phenylethyl]thiourea.

Molecular Properties

• Compound Name: 1-(1,3-benzodioxol-5-ylmethyl)-1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-[(1R)-1-phenylethyl]thiourea
• PubChem CID: 1174855
• Molecular Formula: C29H29N3O3S
• Molecular Weight: 499.64 g/mol
• Exact Mass: 499.19
• IUPAC Name: 1-(1,3-benzodioxol-5-ylmethyl)-1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-[(1R)-1-phenylethyl]thiourea
• SMILES: Cc1cc(C)c2[nH]c(=O)c(CN(Cc3ccc4c(c3)OCO4)C(=S)N[C@H](C)c3ccccc3)cc2c1
• InChI: InChI=1S/C29H29N3O3S/c1-18-11-19(2)27-23(12-18)14-24(28(33)31-27)16-32(15-21-9-10-25-26(13-21)35-17-34-25)29(36)30-20(3)22-7-5-4-6-8-22/h4-14,20H,15-17H2,1-3H3,(H,30,36)(H,31,33)/t20-/m1/s1
• InChIKey: SBZFRQVVWYVLCM-HXUWFJFHSA-N
• XLogP: 5.51
• TPSA: 66.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.64
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-[(1R)-1-phenylethyl]thiourea?

The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-[(1R)-1-phenylethyl]thiourea (CID 1174855) is 1-(1,3-benzodioxol-5-ylmethyl)-1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-[(1R)-1-phenylethyl]thiourea.

What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-[(1R)-1-phenylethyl]thiourea?

The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-[(1R)-1-phenylethyl]thiourea is Cc1cc(C)c2[nH]c(=O)c(CN(Cc3ccc4c(c3)OCO4)C(=S)N[C@H](C)c3ccccc3)cc2c1.

What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-[(1R)-1-phenylethyl]thiourea?

The InChIKey is SBZFRQVVWYVLCM-HXUWFJFHSA-N. The full InChI is InChI=1S/C29H29N3O3S/c1-18-11-19(2)27-23(12-18)14-24(28(33)31-27)16-32(15-21-9-10-25-26(13-21)35-17-34-25)29(36)30-20(3)22-7-5-4-6-8-22/h4-14,20H,15-17H2,1-3H3,(H,30,36)(H,31,33)/t20-/m1/s1.

What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-[(1R)-1-phenylethyl]thiourea?

1-(1,3-benzodioxol-5-ylmethyl)-1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-[(1R)-1-phenylethyl]thiourea has a molecular weight of 499.64 g/mol, XLogP of 5.51, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1,3-benzodioxol-5-ylmethyl)-1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-[(1R)-1-phenylethyl]thiourea is sourced from PubChem (CID 1174855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).