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

C23H26N4O3S — CID 3176025

IUPAC1-[3-(dimethylamino)propyl]-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-3-phenylthiourea
SMILESCN(C)CCCN(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C(=S)Nc1ccccc1
InChIInChI=1S/C23H26N4O3S/c1-26(2)9-6-10-27(23(31)24-18-7-4-3-5-8-18)14-17-11-16-12-20-21(30-15-29-20)13-19(16)25-22(17)28/h3-5,7-8,11-13H,6,9-10,14-15H2,1-2H3,(H,24,31)(H,25,28)
InChIKeyLXAOUYGSSBISPO-UHFFFAOYSA-N
MW438.55 g/mol
LogP3.41
Rot. Bonds7

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

1-[3-(dimethylamino)propyl]-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-3-phenylthiourea (PubChem CID 3176025) has the molecular formula C23H26N4O3S and a molecular weight of 438.55 g/mol. Its IUPAC name is 1-[3-(dimethylamino)propyl]-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-3-phenylthiourea.

Molecular Properties

Compound Name1-[3-(dimethylamino)propyl]-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-3-phenylthiourea
PubChem CID3176025
Molecular FormulaC23H26N4O3S
Molecular Weight438.55 g/mol
Exact Mass438.17
IUPAC Name1-[3-(dimethylamino)propyl]-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-3-phenylthiourea
SMILESCN(C)CCCN(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C(=S)Nc1ccccc1
InChIInChI=1S/C23H26N4O3S/c1-26(2)9-6-10-27(23(31)24-18-7-4-3-5-8-18)14-17-11-16-12-20-21(30-15-29-20)13-19(16)25-22(17)28/h3-5,7-8,11-13H,6,9-10,14-15H2,1-2H3,(H,24,31)(H,25,28)
InChIKeyLXAOUYGSSBISPO-UHFFFAOYSA-N
XLogP3.41
TPSA69.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.55
LogP ≤ 53.41
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-[3-(dimethylamino)propyl]-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-3-phenylthiourea?
The IUPAC name of 1-[3-(dimethylamino)propyl]-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-3-phenylthiourea (CID 3176025) is 1-[3-(dimethylamino)propyl]-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-3-phenylthiourea.
What is the SMILES notation for 1-[3-(dimethylamino)propyl]-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-3-phenylthiourea?
The canonical SMILES for 1-[3-(dimethylamino)propyl]-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-3-phenylthiourea is CN(C)CCCN(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C(=S)Nc1ccccc1.
What is the InChIKey of 1-[3-(dimethylamino)propyl]-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-3-phenylthiourea?
The InChIKey is LXAOUYGSSBISPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O3S/c1-26(2)9-6-10-27(23(31)24-18-7-4-3-5-8-18)14-17-11-16-12-20-21(30-15-29-20)13-19(16)25-22(17)28/h3-5,7-8,11-13H,6,9-10,14-15H2,1-2H3,(H,24,31)(H,25,28).
What are the key properties of 1-[3-(dimethylamino)propyl]-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-3-phenylthiourea?
1-[3-(dimethylamino)propyl]-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-3-phenylthiourea has a molecular weight of 438.55 g/mol, XLogP of 3.41, 7 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-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-3-phenylthiourea is sourced from PubChem (CID 3176025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).