1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(3-hydroxypropyl)-3-(3-methoxypropyl)thiourea

C20H29N3O3S — CID 3171900

IUPAC1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(3-hydroxypropyl)-3-(3-methoxypropyl)thiourea
SMILESCOCCCNC(=S)N(CCCO)Cc1cc2cc(C)c(C)cc2[nH]c1=O
InChIInChI=1S/C20H29N3O3S/c1-14-10-16-12-17(19(25)22-18(16)11-15(14)2)13-23(7-5-8-24)20(27)21-6-4-9-26-3/h10-12,24H,4-9,13H2,1-3H3,(H,21,27)(H,22,25)
InChIKeyQKNUWLLUVAPZSL-UHFFFAOYSA-N
MW391.54 g/mol
LogP2.24
Rot. Bonds9

About 1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(3-hydroxypropyl)-3-(3-methoxypropyl)thiourea

1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(3-hydroxypropyl)-3-(3-methoxypropyl)thiourea (PubChem CID 3171900) has the molecular formula C20H29N3O3S and a molecular weight of 391.54 g/mol. Its IUPAC name is 1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(3-hydroxypropyl)-3-(3-methoxypropyl)thiourea.

Molecular Properties

Compound Name1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(3-hydroxypropyl)-3-(3-methoxypropyl)thiourea
PubChem CID3171900
Molecular FormulaC20H29N3O3S
Molecular Weight391.54 g/mol
Exact Mass391.19
IUPAC Name1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(3-hydroxypropyl)-3-(3-methoxypropyl)thiourea
SMILESCOCCCNC(=S)N(CCCO)Cc1cc2cc(C)c(C)cc2[nH]c1=O
InChIInChI=1S/C20H29N3O3S/c1-14-10-16-12-17(19(25)22-18(16)11-15(14)2)13-23(7-5-8-24)20(27)21-6-4-9-26-3/h10-12,24H,4-9,13H2,1-3H3,(H,21,27)(H,22,25)
InChIKeyQKNUWLLUVAPZSL-UHFFFAOYSA-N
XLogP2.24
TPSA77.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.54
LogP ≤ 52.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-(3-hydroxypropyl)-3-(3-methoxypropyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea
CID 3175676
1-cyclohexyl-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methoxypropyl)thiourea
CID 3171911
1-(2-hydroxyethyl)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methoxypropyl)thiourea
CID 3172277
3-benzyl-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(3-hydroxypropyl)thiourea
CID 3171895
3-[3-(diethylamino)propyl]-1-[2-(dimethylamino)ethyl]-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea
CID 3172573
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-[3-(dimethylamino)propyl]-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methoxypropyl)thiourea
CID 3185827
1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methoxyethyl)-1-(2-morpholin-4-ylethyl)thiourea
CID 3171923
1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methoxypropyl)-1-[2-(3-methylphenyl)ethyl]thiourea
CID 3177232
3-butyl-1-(3-hydroxypropyl)-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]thiourea
CID 3172184
1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-ethoxyphenyl)-1-(3-hydroxypropyl)thiourea
CID 3171891
1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-ethoxypropyl)-1-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 7116523

Frequently Asked Questions

What is the IUPAC name of 1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(3-hydroxypropyl)-3-(3-methoxypropyl)thiourea?
The IUPAC name of 1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(3-hydroxypropyl)-3-(3-methoxypropyl)thiourea (CID 3171900) is 1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(3-hydroxypropyl)-3-(3-methoxypropyl)thiourea.
What is the SMILES notation for 1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(3-hydroxypropyl)-3-(3-methoxypropyl)thiourea?
The canonical SMILES for 1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(3-hydroxypropyl)-3-(3-methoxypropyl)thiourea is COCCCNC(=S)N(CCCO)Cc1cc2cc(C)c(C)cc2[nH]c1=O.
What is the InChIKey of 1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(3-hydroxypropyl)-3-(3-methoxypropyl)thiourea?
The InChIKey is QKNUWLLUVAPZSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O3S/c1-14-10-16-12-17(19(25)22-18(16)11-15(14)2)13-23(7-5-8-24)20(27)21-6-4-9-26-3/h10-12,24H,4-9,13H2,1-3H3,(H,21,27)(H,22,25).
What are the key properties of 1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(3-hydroxypropyl)-3-(3-methoxypropyl)thiourea?
1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(3-hydroxypropyl)-3-(3-methoxypropyl)thiourea has a molecular weight of 391.54 g/mol, XLogP of 2.24, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(3-hydroxypropyl)-3-(3-methoxypropyl)thiourea is sourced from PubChem (CID 3171900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).