1-(3-hydroxypropyl)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methylpropyl)thiourea

C19H27N3O3S — CID 3172289

IUPAC1-(3-hydroxypropyl)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methylpropyl)thiourea
SMILESCOc1ccc2[nH]c(=O)c(CN(CCCO)C(=S)NCC(C)C)cc2c1
InChIInChI=1S/C19H27N3O3S/c1-13(2)11-20-19(26)22(7-4-8-23)12-15-9-14-10-16(25-3)5-6-17(14)21-18(15)24/h5-6,9-10,13,23H,4,7-8,11-12H2,1-3H3,(H,20,26)(H,21,24)
InChIKeyPLKFXOHYFOYTCU-UHFFFAOYSA-N
MW377.51 g/mol
LogP2.25
Rot. Bonds8

About 1-(3-hydroxypropyl)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methylpropyl)thiourea

1-(3-hydroxypropyl)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methylpropyl)thiourea (PubChem CID 3172289) has the molecular formula C19H27N3O3S and a molecular weight of 377.51 g/mol. Its IUPAC name is 1-(3-hydroxypropyl)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methylpropyl)thiourea.

Molecular Properties

Compound Name1-(3-hydroxypropyl)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methylpropyl)thiourea
PubChem CID3172289
Molecular FormulaC19H27N3O3S
Molecular Weight377.51 g/mol
Exact Mass377.18
IUPAC Name1-(3-hydroxypropyl)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methylpropyl)thiourea
SMILESCOc1ccc2[nH]c(=O)c(CN(CCCO)C(=S)NCC(C)C)cc2c1
InChIInChI=1S/C19H27N3O3S/c1-13(2)11-20-19(26)22(7-4-8-23)12-15-9-14-10-16(25-3)5-6-17(14)21-18(15)24/h5-6,9-10,13,23H,4,7-8,11-12H2,1-3H3,(H,20,26)(H,21,24)
InChIKeyPLKFXOHYFOYTCU-UHFFFAOYSA-N
XLogP2.25
TPSA77.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.51
LogP ≤ 52.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(3-hydroxypropyl)-3-(2-methylpropyl)thiourea
CID 3172053
1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-methoxyphenyl)methyl]-3-(2-methylpropyl)thiourea
CID 1141266
1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-hydroxyethyl)-3-(2-methylpropyl)thiourea
CID 3172035
1-[(4-fluorophenyl)methyl]-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methylpropyl)thiourea
CID 1375121
1-(3-hydroxypropyl)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-[(1S)-1-phenylethyl]thiourea
CID 7108657
1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methylpropyl)-1-(thiophen-2-ylmethyl)thiourea
CID 1141624
1-(2-hydroxyethyl)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methoxypropyl)thiourea
CID 3172277
1-(3-hydroxypropyl)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methylphenyl)thiourea
CID 3174101
1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-hydroxyethyl)-3-(2-methylpropyl)thiourea
CID 3170314
1-cyclohexyl-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methylpropyl)thiourea
CID 1137790
3-[ethylcarbamothioyl-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]amino]propyl-dimethylazanium
CID 7116775
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)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methylpropyl)thiourea?
The IUPAC name of 1-(3-hydroxypropyl)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methylpropyl)thiourea (CID 3172289) is 1-(3-hydroxypropyl)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methylpropyl)thiourea.
What is the SMILES notation for 1-(3-hydroxypropyl)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methylpropyl)thiourea?
The canonical SMILES for 1-(3-hydroxypropyl)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methylpropyl)thiourea is COc1ccc2[nH]c(=O)c(CN(CCCO)C(=S)NCC(C)C)cc2c1.
What is the InChIKey of 1-(3-hydroxypropyl)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methylpropyl)thiourea?
The InChIKey is PLKFXOHYFOYTCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O3S/c1-13(2)11-20-19(26)22(7-4-8-23)12-15-9-14-10-16(25-3)5-6-17(14)21-18(15)24/h5-6,9-10,13,23H,4,7-8,11-12H2,1-3H3,(H,20,26)(H,21,24).
What are the key properties of 1-(3-hydroxypropyl)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methylpropyl)thiourea?
1-(3-hydroxypropyl)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methylpropyl)thiourea has a molecular weight of 377.51 g/mol, XLogP of 2.25, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxypropyl)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methylpropyl)thiourea is sourced from PubChem (CID 3172289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).