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

C20H28N4O3S — CID 3175946

IUPAC1-[2-(dimethylamino)ethyl]-3-(2-methylpropyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea
SMILESCC(C)CNC(=S)N(CCN(C)C)Cc1cc2cc3c(cc2[nH]c1=O)OCO3
InChIInChI=1S/C20H28N4O3S/c1-13(2)10-21-20(28)24(6-5-23(3)4)11-15-7-14-8-17-18(27-12-26-17)9-16(14)22-19(15)25/h7-9,13H,5-6,10-12H2,1-4H3,(H,21,28)(H,22,25)
InChIKeyYTBOPFYVOUWAAY-UHFFFAOYSA-N
MW404.54 g/mol
LogP2.15
Rot. Bonds7

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

1-[2-(dimethylamino)ethyl]-3-(2-methylpropyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea (PubChem CID 3175946) has the molecular formula C20H28N4O3S and a molecular weight of 404.54 g/mol. Its IUPAC name is 1-[2-(dimethylamino)ethyl]-3-(2-methylpropyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea.

Molecular Properties

Compound Name1-[2-(dimethylamino)ethyl]-3-(2-methylpropyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea
PubChem CID3175946
Molecular FormulaC20H28N4O3S
Molecular Weight404.54 g/mol
Exact Mass404.19
IUPAC Name1-[2-(dimethylamino)ethyl]-3-(2-methylpropyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea
SMILESCC(C)CNC(=S)N(CCN(C)C)Cc1cc2cc3c(cc2[nH]c1=O)OCO3
InChIInChI=1S/C20H28N4O3S/c1-13(2)10-21-20(28)24(6-5-23(3)4)11-15-7-14-8-17-18(27-12-26-17)9-16(14)22-19(15)25/h7-9,13H,5-6,10-12H2,1-4H3,(H,21,28)(H,22,25)
InChIKeyYTBOPFYVOUWAAY-UHFFFAOYSA-N
XLogP2.15
TPSA69.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.54
LogP ≤ 52.15
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 1-[2-(dimethylamino)ethyl]-3-(2-methylpropyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea?
The IUPAC name of 1-[2-(dimethylamino)ethyl]-3-(2-methylpropyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea (CID 3175946) is 1-[2-(dimethylamino)ethyl]-3-(2-methylpropyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea.
What is the SMILES notation for 1-[2-(dimethylamino)ethyl]-3-(2-methylpropyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea?
The canonical SMILES for 1-[2-(dimethylamino)ethyl]-3-(2-methylpropyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea is CC(C)CNC(=S)N(CCN(C)C)Cc1cc2cc3c(cc2[nH]c1=O)OCO3.
What is the InChIKey of 1-[2-(dimethylamino)ethyl]-3-(2-methylpropyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea?
The InChIKey is YTBOPFYVOUWAAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O3S/c1-13(2)10-21-20(28)24(6-5-23(3)4)11-15-7-14-8-17-18(27-12-26-17)9-16(14)22-19(15)25/h7-9,13H,5-6,10-12H2,1-4H3,(H,21,28)(H,22,25).
What are the key properties of 1-[2-(dimethylamino)ethyl]-3-(2-methylpropyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea?
1-[2-(dimethylamino)ethyl]-3-(2-methylpropyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea has a molecular weight of 404.54 g/mol, XLogP of 2.15, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)ethyl]-3-(2-methylpropyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea is sourced from PubChem (CID 3175946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).