3-ethyl-1-(2-hydroxyethyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea

C16H19N3O4S — CID 3175644

IUPAC3-ethyl-1-(2-hydroxyethyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea
SMILESCCNC(=S)N(CCO)Cc1cc2cc3c(cc2[nH]c1=O)OCO3
InChIInChI=1S/C16H19N3O4S/c1-2-17-16(24)19(3-4-20)8-11-5-10-6-13-14(23-9-22-13)7-12(10)18-15(11)21/h5-7,20H,2-4,8-9H2,1H3,(H,17,24)(H,18,21)
InChIKeySIOFYFUOAOHZLE-UHFFFAOYSA-N
MW349.41 g/mol
LogP0.95
Rot. Bonds5

About 3-ethyl-1-(2-hydroxyethyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea

3-ethyl-1-(2-hydroxyethyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea (PubChem CID 3175644) has the molecular formula C16H19N3O4S and a molecular weight of 349.41 g/mol. Its IUPAC name is 3-ethyl-1-(2-hydroxyethyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea.

Molecular Properties

Compound Name3-ethyl-1-(2-hydroxyethyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea
PubChem CID3175644
Molecular FormulaC16H19N3O4S
Molecular Weight349.41 g/mol
Exact Mass349.11
IUPAC Name3-ethyl-1-(2-hydroxyethyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea
SMILESCCNC(=S)N(CCO)Cc1cc2cc3c(cc2[nH]c1=O)OCO3
InChIInChI=1S/C16H19N3O4S/c1-2-17-16(24)19(3-4-20)8-11-5-10-6-13-14(23-9-22-13)7-12(10)18-15(11)21/h5-7,20H,2-4,8-9H2,1H3,(H,17,24)(H,18,21)
InChIKeySIOFYFUOAOHZLE-UHFFFAOYSA-N
XLogP0.95
TPSA86.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.41
LogP ≤ 50.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-ethyl-1-(2-hydroxyethyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-(2-hydroxyethyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea?
The IUPAC name of 3-ethyl-1-(2-hydroxyethyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea (CID 3175644) is 3-ethyl-1-(2-hydroxyethyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea.
What is the SMILES notation for 3-ethyl-1-(2-hydroxyethyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea?
The canonical SMILES for 3-ethyl-1-(2-hydroxyethyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea is CCNC(=S)N(CCO)Cc1cc2cc3c(cc2[nH]c1=O)OCO3.
What is the InChIKey of 3-ethyl-1-(2-hydroxyethyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea?
The InChIKey is SIOFYFUOAOHZLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O4S/c1-2-17-16(24)19(3-4-20)8-11-5-10-6-13-14(23-9-22-13)7-12(10)18-15(11)21/h5-7,20H,2-4,8-9H2,1H3,(H,17,24)(H,18,21).
What are the key properties of 3-ethyl-1-(2-hydroxyethyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea?
3-ethyl-1-(2-hydroxyethyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea has a molecular weight of 349.41 g/mol, XLogP of 0.95, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-(2-hydroxyethyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea is sourced from PubChem (CID 3175644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).