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

C24H27N3O3S — CID 23770181

IUPAC1-cyclopentyl-1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-phenylthiourea
SMILESCOc1cc2cc(CN(C(=S)Nc3ccccc3)C3CCCC3)c(=O)[nH]c2cc1OC
InChIInChI=1S/C24H27N3O3S/c1-29-21-13-16-12-17(23(28)26-20(16)14-22(21)30-2)15-27(19-10-6-7-11-19)24(31)25-18-8-4-3-5-9-18/h3-5,8-9,12-14,19H,6-7,10-11,15H2,1-2H3,(H,25,31)(H,26,28)
InChIKeyFPUWRLGHIXGTKY-UHFFFAOYSA-N
MW437.57 g/mol
LogP4.69
Rot. Bonds6

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

1-cyclopentyl-1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-phenylthiourea (PubChem CID 23770181) has the molecular formula C24H27N3O3S and a molecular weight of 437.57 g/mol. Its IUPAC name is 1-cyclopentyl-1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-phenylthiourea.

Molecular Properties

Compound Name1-cyclopentyl-1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-phenylthiourea
PubChem CID23770181
Molecular FormulaC24H27N3O3S
Molecular Weight437.57 g/mol
Exact Mass437.18
IUPAC Name1-cyclopentyl-1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-phenylthiourea
SMILESCOc1cc2cc(CN(C(=S)Nc3ccccc3)C3CCCC3)c(=O)[nH]c2cc1OC
InChIInChI=1S/C24H27N3O3S/c1-29-21-13-16-12-17(23(28)26-20(16)14-22(21)30-2)15-27(19-10-6-7-11-19)24(31)25-18-8-4-3-5-9-18/h3-5,8-9,12-14,19H,6-7,10-11,15H2,1-2H3,(H,25,31)(H,26,28)
InChIKeyFPUWRLGHIXGTKY-UHFFFAOYSA-N
XLogP4.69
TPSA66.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.57
LogP ≤ 54.69
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-cyclopentyl-1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methoxyphenyl)urea
CID 3194862
1-cyclopentyl-1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methylpropyl)thiourea
CID 1149754
1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-hydroxyethyl)-3-phenylthiourea
CID 1149700
1-cyclohexyl-1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methylpropyl)thiourea
CID 1149734
1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[2-(dimethylamino)ethyl]-3-phenylthiourea
CID 1150024
1-cyclopentyl-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methoxyphenyl)thiourea
CID 1137649
1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[3-(dimethylamino)propyl]-3-phenylthiourea
CID 3177257
1-cyclopentyl-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methoxyphenyl)thiourea
CID 1137416
1-cyclopentyl-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methylphenyl)thiourea
CID 1141810
1-cyclohexyl-1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methoxyphenyl)thiourea
CID 1163852
1-benzyl-1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methylphenyl)thiourea
CID 1375383
1-cyclopentyl-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methylphenyl)thiourea
CID 1141809

Frequently Asked Questions

What is the IUPAC name of 1-cyclopentyl-1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-phenylthiourea?
The IUPAC name of 1-cyclopentyl-1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-phenylthiourea (CID 23770181) is 1-cyclopentyl-1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-phenylthiourea.
What is the SMILES notation for 1-cyclopentyl-1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-phenylthiourea?
The canonical SMILES for 1-cyclopentyl-1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-phenylthiourea is COc1cc2cc(CN(C(=S)Nc3ccccc3)C3CCCC3)c(=O)[nH]c2cc1OC.
What is the InChIKey of 1-cyclopentyl-1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-phenylthiourea?
The InChIKey is FPUWRLGHIXGTKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O3S/c1-29-21-13-16-12-17(23(28)26-20(16)14-22(21)30-2)15-27(19-10-6-7-11-19)24(31)25-18-8-4-3-5-9-18/h3-5,8-9,12-14,19H,6-7,10-11,15H2,1-2H3,(H,25,31)(H,26,28).
What are the key properties of 1-cyclopentyl-1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-phenylthiourea?
1-cyclopentyl-1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-phenylthiourea has a molecular weight of 437.57 g/mol, XLogP of 4.69, 6 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-phenylthiourea is sourced from PubChem (CID 23770181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).