3-butyl-1-(2-hydroxyethyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]thiourea

C19H25N3O4S — CID 3176130

About 3-butyl-1-(2-hydroxyethyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]thiourea

3-butyl-1-(2-hydroxyethyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]thiourea (PubChem CID 3176130) has the molecular formula C19H25N3O4S and a molecular weight of 391.49 g/mol. Its IUPAC name is 3-butyl-1-(2-hydroxyethyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]thiourea.

Molecular Properties

• Compound Name: 3-butyl-1-(2-hydroxyethyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]thiourea
• PubChem CID: 3176130
• Molecular Formula: C19H25N3O4S
• Molecular Weight: 391.49 g/mol
• Exact Mass: 391.16
• IUPAC Name: 3-butyl-1-(2-hydroxyethyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]thiourea
• SMILES: CCCCNC(=S)N(CCO)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3
• InChI: InChI=1S/C19H25N3O4S/c1-2-3-4-20-19(27)22(5-6-23)12-14-9-13-10-16-17(26-8-7-25-16)11-15(13)21-18(14)24/h9-11,23H,2-8,12H2,1H3,(H,20,27)(H,21,24)
• InChIKey: KKWOVAVYJNXEAR-UHFFFAOYSA-N
• XLogP: 1.77
• TPSA: 86.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	391.49
LogP ≤ 5	1.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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 3-butyl-1-(2-hydroxyethyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]thiourea?

The IUPAC name of 3-butyl-1-(2-hydroxyethyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]thiourea (CID 3176130) is 3-butyl-1-(2-hydroxyethyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]thiourea.

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

The canonical SMILES for 3-butyl-1-(2-hydroxyethyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]thiourea is CCCCNC(=S)N(CCO)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3.

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

The InChIKey is KKWOVAVYJNXEAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O4S/c1-2-3-4-20-19(27)22(5-6-23)12-14-9-13-10-16-17(26-8-7-25-16)11-15(13)21-18(14)24/h9-11,23H,2-8,12H2,1H3,(H,20,27)(H,21,24).

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

3-butyl-1-(2-hydroxyethyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]thiourea has a molecular weight of 391.49 g/mol, XLogP of 1.77, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-butyl-1-(2-hydroxyethyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]thiourea is sourced from PubChem (CID 3176130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).