1-[3-(dimethylamino)propyl]-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-3-[(1R)-1-phenylethyl]thiourea

C26H32N4O3S — CID 40602292

About 1-[3-(dimethylamino)propyl]-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-3-[(1R)-1-phenylethyl]thiourea

1-[3-(dimethylamino)propyl]-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-3-[(1R)-1-phenylethyl]thiourea (PubChem CID 40602292) has the molecular formula C26H32N4O3S and a molecular weight of 480.63 g/mol. Its IUPAC name is 1-[3-(dimethylamino)propyl]-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-3-[(1R)-1-phenylethyl]thiourea.

Molecular Properties

• Compound Name: 1-[3-(dimethylamino)propyl]-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-3-[(1R)-1-phenylethyl]thiourea
• PubChem CID: 40602292
• Molecular Formula: C26H32N4O3S
• Molecular Weight: 480.63 g/mol
• Exact Mass: 480.22
• IUPAC Name: 1-[3-(dimethylamino)propyl]-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-3-[(1R)-1-phenylethyl]thiourea
• SMILES: C[C@@H](NC(=S)N(CCCN(C)C)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)c1ccccc1
• InChI: InChI=1S/C26H32N4O3S/c1-18(19-8-5-4-6-9-19)27-26(34)30(11-7-10-29(2)3)17-21-14-20-15-23-24(33-13-12-32-23)16-22(20)28-25(21)31/h4-6,8-9,14-16,18H,7,10-13,17H2,1-3H3,(H,27,34)(H,28,31)/t18-/m1/s1
• InChIKey: NGTCDICMAXWHKF-GOSISDBHSA-N
• XLogP: 3.69
• TPSA: 69.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.63
LogP ≤ 5	3.69
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-[3-(dimethylamino)propyl]-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-3-[(1R)-1-phenylethyl]thiourea?

The IUPAC name of 1-[3-(dimethylamino)propyl]-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-3-[(1R)-1-phenylethyl]thiourea (CID 40602292) is 1-[3-(dimethylamino)propyl]-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-3-[(1R)-1-phenylethyl]thiourea.

What is the SMILES notation for 1-[3-(dimethylamino)propyl]-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-3-[(1R)-1-phenylethyl]thiourea?

The canonical SMILES for 1-[3-(dimethylamino)propyl]-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-3-[(1R)-1-phenylethyl]thiourea is C[C@@H](NC(=S)N(CCCN(C)C)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)c1ccccc1.

What is the InChIKey of 1-[3-(dimethylamino)propyl]-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-3-[(1R)-1-phenylethyl]thiourea?

The InChIKey is NGTCDICMAXWHKF-GOSISDBHSA-N. The full InChI is InChI=1S/C26H32N4O3S/c1-18(19-8-5-4-6-9-19)27-26(34)30(11-7-10-29(2)3)17-21-14-20-15-23-24(33-13-12-32-23)16-22(20)28-25(21)31/h4-6,8-9,14-16,18H,7,10-13,17H2,1-3H3,(H,27,34)(H,28,31)/t18-/m1/s1.

What are the key properties of 1-[3-(dimethylamino)propyl]-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-3-[(1R)-1-phenylethyl]thiourea?

1-[3-(dimethylamino)propyl]-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-3-[(1R)-1-phenylethyl]thiourea has a molecular weight of 480.63 g/mol, XLogP of 3.69, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(dimethylamino)propyl]-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-3-[(1R)-1-phenylethyl]thiourea is sourced from PubChem (CID 40602292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).