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

C24H28N4O3S — CID 3175582

IUPAC1-benzyl-3-[3-(dimethylamino)propyl]-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea
SMILESCN(C)CCCNC(=S)N(Cc1ccccc1)Cc1cc2cc3c(cc2[nH]c1=O)OCO3
InChIInChI=1S/C24H28N4O3S/c1-27(2)10-6-9-25-24(32)28(14-17-7-4-3-5-8-17)15-19-11-18-12-21-22(31-16-30-21)13-20(18)26-23(19)29/h3-5,7-8,11-13H,6,9-10,14-16H2,1-2H3,(H,25,32)(H,26,29)
InChIKeyPPZJRZPWZPMRQV-UHFFFAOYSA-N
MW452.58 g/mol
LogP3.09
Rot. Bonds8

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

1-benzyl-3-[3-(dimethylamino)propyl]-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea (PubChem CID 3175582) has the molecular formula C24H28N4O3S and a molecular weight of 452.58 g/mol. Its IUPAC name is 1-benzyl-3-[3-(dimethylamino)propyl]-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea.

Molecular Properties

Compound Name1-benzyl-3-[3-(dimethylamino)propyl]-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea
PubChem CID3175582
Molecular FormulaC24H28N4O3S
Molecular Weight452.58 g/mol
Exact Mass452.19
IUPAC Name1-benzyl-3-[3-(dimethylamino)propyl]-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea
SMILESCN(C)CCCNC(=S)N(Cc1ccccc1)Cc1cc2cc3c(cc2[nH]c1=O)OCO3
InChIInChI=1S/C24H28N4O3S/c1-27(2)10-6-9-25-24(32)28(14-17-7-4-3-5-8-17)15-19-11-18-12-21-22(31-16-30-21)13-20(18)26-23(19)29/h3-5,7-8,11-13H,6,9-10,14-16H2,1-2H3,(H,25,32)(H,26,29)
InChIKeyPPZJRZPWZPMRQV-UHFFFAOYSA-N
XLogP3.09
TPSA69.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.58
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(dimethylamino)propyl]-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-1-(pyridin-3-ylmethyl)thiourea
CID 3175631
3-[3-(dimethylamino)propyl]-1-[(4-methoxyphenyl)methyl]-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea
CID 3175881
1-(2-hydroxyethyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-3-(2-phenylethyl)thiourea
CID 3175648
3-[3-(dimethylamino)propyl]-1-[2-(3-methylphenyl)ethyl]-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]thiourea
CID 3176302
1-[2-(dimethylamino)ethyl]-3-(3-methoxypropyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea
CID 4187521
3-benzyl-1-[(4-fluorophenyl)methyl]-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea
CID 3175821
3-[3-(dimethylamino)propyl]-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-phenylethyl)thiourea
CID 3184436
3-[2-(3,4-dimethoxyphenyl)ethyl]-1-[2-(dimethylamino)ethyl]-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea
CID 3175950
1-(3-hydroxypropyl)-3-(3-methoxypropyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea
CID 3175676
3-[[3-hydroxypropyl-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]carbamothioyl]amino]propyl-dimethylazanium
CID 7116442
1-benzyl-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 40615513
1-benzyl-3-(2,4-dimethylphenyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea
CID 3175568

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[3-(dimethylamino)propyl]-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea?
The IUPAC name of 1-benzyl-3-[3-(dimethylamino)propyl]-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea (CID 3175582) is 1-benzyl-3-[3-(dimethylamino)propyl]-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea.
What is the SMILES notation for 1-benzyl-3-[3-(dimethylamino)propyl]-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea?
The canonical SMILES for 1-benzyl-3-[3-(dimethylamino)propyl]-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea is CN(C)CCCNC(=S)N(Cc1ccccc1)Cc1cc2cc3c(cc2[nH]c1=O)OCO3.
What is the InChIKey of 1-benzyl-3-[3-(dimethylamino)propyl]-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea?
The InChIKey is PPZJRZPWZPMRQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O3S/c1-27(2)10-6-9-25-24(32)28(14-17-7-4-3-5-8-17)15-19-11-18-12-21-22(31-16-30-21)13-20(18)26-23(19)29/h3-5,7-8,11-13H,6,9-10,14-16H2,1-2H3,(H,25,32)(H,26,29).
What are the key properties of 1-benzyl-3-[3-(dimethylamino)propyl]-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea?
1-benzyl-3-[3-(dimethylamino)propyl]-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea has a molecular weight of 452.58 g/mol, XLogP of 3.09, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[3-(dimethylamino)propyl]-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea is sourced from PubChem (CID 3175582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).