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

C19H25N3O5S — CID 3175676

IUPAC1-(3-hydroxypropyl)-3-(3-methoxypropyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea
SMILESCOCCCNC(=S)N(CCCO)Cc1cc2cc3c(cc2[nH]c1=O)OCO3
InChIInChI=1S/C19H25N3O5S/c1-25-7-2-4-20-19(28)22(5-3-6-23)11-14-8-13-9-16-17(27-12-26-16)10-15(13)21-18(14)24/h8-10,23H,2-7,11-12H2,1H3,(H,20,28)(H,21,24)
InChIKeyQIZRDEQSANGAKG-UHFFFAOYSA-N
MW407.49 g/mol
LogP1.35
Rot. Bonds9

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

1-(3-hydroxypropyl)-3-(3-methoxypropyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea (PubChem CID 3175676) has the molecular formula C19H25N3O5S and a molecular weight of 407.49 g/mol. Its IUPAC name is 1-(3-hydroxypropyl)-3-(3-methoxypropyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea.

Molecular Properties

Compound Name1-(3-hydroxypropyl)-3-(3-methoxypropyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea
PubChem CID3175676
Molecular FormulaC19H25N3O5S
Molecular Weight407.49 g/mol
Exact Mass407.15
IUPAC Name1-(3-hydroxypropyl)-3-(3-methoxypropyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea
SMILESCOCCCNC(=S)N(CCCO)Cc1cc2cc3c(cc2[nH]c1=O)OCO3
InChIInChI=1S/C19H25N3O5S/c1-25-7-2-4-20-19(28)22(5-3-6-23)11-14-8-13-9-16-17(27-12-26-16)10-15(13)21-18(14)24/h8-10,23H,2-7,11-12H2,1H3,(H,20,28)(H,21,24)
InChIKeyQIZRDEQSANGAKG-UHFFFAOYSA-N
XLogP1.35
TPSA96.05 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.49
LogP ≤ 51.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

1-[2-(dimethylamino)ethyl]-3-(3-methoxypropyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea
CID 4187521
1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(3-hydroxypropyl)-3-(3-methoxypropyl)thiourea
CID 3171900
3-[[3-hydroxypropyl-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]carbamothioyl]amino]propyl-dimethylazanium
CID 7116442
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-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methoxypropyl)thiourea
CID 3172277
1-benzyl-3-[3-(dimethylamino)propyl]-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea
CID 3175582
1-cyclohexyl-3-(2-methoxyethyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea
CID 3175702
3-(4-ethoxyphenyl)-1-(3-hydroxypropyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea
CID 3175666
1-(2-hydroxyethyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-3-(2-phenylethyl)thiourea
CID 3175648
1-(3-hydroxypropyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-3-(1-phenylethyl)thiourea
CID 3175671
1-[3-(dimethylamino)propyl]-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methoxypropyl)thiourea
CID 3185827
3-butyl-1-(3-hydroxypropyl)-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]thiourea
CID 3172184

Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxypropyl)-3-(3-methoxypropyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea?
The IUPAC name of 1-(3-hydroxypropyl)-3-(3-methoxypropyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea (CID 3175676) is 1-(3-hydroxypropyl)-3-(3-methoxypropyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea.
What is the SMILES notation for 1-(3-hydroxypropyl)-3-(3-methoxypropyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea?
The canonical SMILES for 1-(3-hydroxypropyl)-3-(3-methoxypropyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea is COCCCNC(=S)N(CCCO)Cc1cc2cc3c(cc2[nH]c1=O)OCO3.
What is the InChIKey of 1-(3-hydroxypropyl)-3-(3-methoxypropyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea?
The InChIKey is QIZRDEQSANGAKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O5S/c1-25-7-2-4-20-19(28)22(5-3-6-23)11-14-8-13-9-16-17(27-12-26-16)10-15(13)21-18(14)24/h8-10,23H,2-7,11-12H2,1H3,(H,20,28)(H,21,24).
What are the key properties of 1-(3-hydroxypropyl)-3-(3-methoxypropyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea?
1-(3-hydroxypropyl)-3-(3-methoxypropyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea has a molecular weight of 407.49 g/mol, XLogP of 1.35, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxypropyl)-3-(3-methoxypropyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea is sourced from PubChem (CID 3175676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).