1-cyclopentyl-1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methylpropyl)thiourea

C22H31N3O3S — CID 1149754

IUPAC1-cyclopentyl-1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methylpropyl)thiourea
SMILESCOc1cc2cc(CN(C(=S)NCC(C)C)C3CCCC3)c(=O)[nH]c2cc1OC
InChIInChI=1S/C22H31N3O3S/c1-14(2)12-23-22(29)25(17-7-5-6-8-17)13-16-9-15-10-19(27-3)20(28-4)11-18(15)24-21(16)26/h9-11,14,17H,5-8,12-13H2,1-4H3,(H,23,29)(H,24,26)
InChIKeyYNOUPIRYKBQVTK-UHFFFAOYSA-N
MW417.58 g/mol
LogP3.82
Rot. Bonds7

About 1-cyclopentyl-1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methylpropyl)thiourea

1-cyclopentyl-1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methylpropyl)thiourea (PubChem CID 1149754) has the molecular formula C22H31N3O3S and a molecular weight of 417.58 g/mol. Its IUPAC name is 1-cyclopentyl-1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methylpropyl)thiourea.

Molecular Properties

Compound Name1-cyclopentyl-1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methylpropyl)thiourea
PubChem CID1149754
Molecular FormulaC22H31N3O3S
Molecular Weight417.58 g/mol
Exact Mass417.21
IUPAC Name1-cyclopentyl-1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methylpropyl)thiourea
SMILESCOc1cc2cc(CN(C(=S)NCC(C)C)C3CCCC3)c(=O)[nH]c2cc1OC
InChIInChI=1S/C22H31N3O3S/c1-14(2)12-23-22(29)25(17-7-5-6-8-17)13-16-9-15-10-19(27-3)20(28-4)11-18(15)24-21(16)26/h9-11,14,17H,5-8,12-13H2,1-4H3,(H,23,29)(H,24,26)
InChIKeyYNOUPIRYKBQVTK-UHFFFAOYSA-N
XLogP3.82
TPSA66.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.58
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-cyclohexyl-1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methylpropyl)thiourea
CID 1149734
1-cyclohexyl-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methylpropyl)thiourea
CID 1137790
1-cyclopentyl-1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-phenylthiourea
CID 23770181
1-cyclohexyl-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-ethylthiourea
CID 1136925
1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-fluorophenyl)methyl]-3-(2-methylpropyl)thiourea
CID 1375390
1-cyclohexyl-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methoxypropyl)thiourea
CID 3171911
1-cyclopentyl-1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methoxyphenyl)urea
CID 3194862
1-cyclopentyl-3-ethyl-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea
CID 863738
1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methylpropyl)-1-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 1137011
1-cyclohexyl-3-(2-methoxyethyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea
CID 3175702
1-cyclohexyl-3-(2-methoxyethyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]thiourea
CID 3176157
3-benzyl-1-cyclohexyl-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea
CID 3171907

Frequently Asked Questions

What is the IUPAC name of 1-cyclopentyl-1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methylpropyl)thiourea?
The IUPAC name of 1-cyclopentyl-1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methylpropyl)thiourea (CID 1149754) is 1-cyclopentyl-1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methylpropyl)thiourea.
What is the SMILES notation for 1-cyclopentyl-1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methylpropyl)thiourea?
The canonical SMILES for 1-cyclopentyl-1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methylpropyl)thiourea is COc1cc2cc(CN(C(=S)NCC(C)C)C3CCCC3)c(=O)[nH]c2cc1OC.
What is the InChIKey of 1-cyclopentyl-1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methylpropyl)thiourea?
The InChIKey is YNOUPIRYKBQVTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O3S/c1-14(2)12-23-22(29)25(17-7-5-6-8-17)13-16-9-15-10-19(27-3)20(28-4)11-18(15)24-21(16)26/h9-11,14,17H,5-8,12-13H2,1-4H3,(H,23,29)(H,24,26).
What are the key properties of 1-cyclopentyl-1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methylpropyl)thiourea?
1-cyclopentyl-1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methylpropyl)thiourea has a molecular weight of 417.58 g/mol, XLogP of 3.82, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopentyl-1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methylpropyl)thiourea is sourced from PubChem (CID 1149754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).