3-(3-chlorophenyl)-1-[3-(dimethylamino)propyl]-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea

C23H25ClN4O3S — CID 3176027

IUPAC3-(3-chlorophenyl)-1-[3-(dimethylamino)propyl]-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea
SMILESCN(C)CCCN(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C(=S)Nc1cccc(Cl)c1
InChIInChI=1S/C23H25ClN4O3S/c1-27(2)7-4-8-28(23(32)25-18-6-3-5-17(24)11-18)13-16-9-15-10-20-21(31-14-30-20)12-19(15)26-22(16)29/h3,5-6,9-12H,4,7-8,13-14H2,1-2H3,(H,25,32)(H,26,29)
InChIKeyPJPNCXCYPPIYAU-UHFFFAOYSA-N
MW473.00 g/mol
LogP4.06
Rot. Bonds7

About 3-(3-chlorophenyl)-1-[3-(dimethylamino)propyl]-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea

3-(3-chlorophenyl)-1-[3-(dimethylamino)propyl]-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea (PubChem CID 3176027) has the molecular formula C23H25ClN4O3S and a molecular weight of 473.00 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-1-[3-(dimethylamino)propyl]-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea.

Molecular Properties

Compound Name3-(3-chlorophenyl)-1-[3-(dimethylamino)propyl]-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea
PubChem CID3176027
Molecular FormulaC23H25ClN4O3S
Molecular Weight473.00 g/mol
Exact Mass472.13
IUPAC Name3-(3-chlorophenyl)-1-[3-(dimethylamino)propyl]-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea
SMILESCN(C)CCCN(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C(=S)Nc1cccc(Cl)c1
InChIInChI=1S/C23H25ClN4O3S/c1-27(2)7-4-8-28(23(32)25-18-6-3-5-17(24)11-18)13-16-9-15-10-20-21(31-14-30-20)12-19(15)26-22(16)29/h3,5-6,9-12H,4,7-8,13-14H2,1-2H3,(H,25,32)(H,26,29)
InChIKeyPJPNCXCYPPIYAU-UHFFFAOYSA-N
XLogP4.06
TPSA69.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.00
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)-1-[3-(dimethylamino)propyl]-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea?
The IUPAC name of 3-(3-chlorophenyl)-1-[3-(dimethylamino)propyl]-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea (CID 3176027) is 3-(3-chlorophenyl)-1-[3-(dimethylamino)propyl]-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea.
What is the SMILES notation for 3-(3-chlorophenyl)-1-[3-(dimethylamino)propyl]-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea?
The canonical SMILES for 3-(3-chlorophenyl)-1-[3-(dimethylamino)propyl]-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea is CN(C)CCCN(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C(=S)Nc1cccc(Cl)c1.
What is the InChIKey of 3-(3-chlorophenyl)-1-[3-(dimethylamino)propyl]-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea?
The InChIKey is PJPNCXCYPPIYAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN4O3S/c1-27(2)7-4-8-28(23(32)25-18-6-3-5-17(24)11-18)13-16-9-15-10-20-21(31-14-30-20)12-19(15)26-22(16)29/h3,5-6,9-12H,4,7-8,13-14H2,1-2H3,(H,25,32)(H,26,29).
What are the key properties of 3-(3-chlorophenyl)-1-[3-(dimethylamino)propyl]-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea?
3-(3-chlorophenyl)-1-[3-(dimethylamino)propyl]-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea has a molecular weight of 473.00 g/mol, XLogP of 4.06, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)-1-[3-(dimethylamino)propyl]-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea is sourced from PubChem (CID 3176027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).