1-(furan-2-ylmethyl)-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea

C22H25N3O3S — CID 1374859

IUPAC1-(furan-2-ylmethyl)-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
SMILESCc1cccc2cc(CN(Cc3ccco3)C(=S)NC[C@H]3CCCO3)c(=O)[nH]c12
InChIInChI=1S/C22H25N3O3S/c1-15-5-2-6-16-11-17(21(26)24-20(15)16)13-25(14-19-8-4-10-28-19)22(29)23-12-18-7-3-9-27-18/h2,4-6,8,10-11,18H,3,7,9,12-14H2,1H3,(H,23,29)(H,24,26)/t18-/m1/s1
InChIKeyFGPLSDYOWWIYKS-GOSISDBHSA-N
MW411.53 g/mol
LogP3.49
Rot. Bonds6

About 1-(furan-2-ylmethyl)-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea

1-(furan-2-ylmethyl)-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea (PubChem CID 1374859) has the molecular formula C22H25N3O3S and a molecular weight of 411.53 g/mol. Its IUPAC name is 1-(furan-2-ylmethyl)-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea.

Molecular Properties

Compound Name1-(furan-2-ylmethyl)-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
PubChem CID1374859
Molecular FormulaC22H25N3O3S
Molecular Weight411.53 g/mol
Exact Mass411.16
IUPAC Name1-(furan-2-ylmethyl)-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
SMILESCc1cccc2cc(CN(Cc3ccco3)C(=S)NC[C@H]3CCCO3)c(=O)[nH]c12
InChIInChI=1S/C22H25N3O3S/c1-15-5-2-6-16-11-17(21(26)24-20(15)16)13-25(14-19-8-4-10-28-19)22(29)23-12-18-7-3-9-27-18/h2,4-6,8,10-11,18H,3,7,9,12-14H2,1H3,(H,23,29)(H,24,26)/t18-/m1/s1
InChIKeyFGPLSDYOWWIYKS-GOSISDBHSA-N
XLogP3.49
TPSA70.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 53.49
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-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(furan-2-ylmethyl)-3-(oxolan-2-ylmethyl)thiourea
CID 3171721
1-[(7-chloro-6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(furan-2-ylmethyl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 1174899
1-(furan-2-ylmethyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 1146318
1-(furan-2-ylmethyl)-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(oxolan-2-ylmethyl)thiourea
CID 3169347
1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(furan-2-ylmethyl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 1140353
3-cyclohexyl-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 1157151
3-[3-(diethylamino)propyl]-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(oxolan-2-ylmethyl)thiourea
CID 5160213
2-[furan-2-ylmethylcarbamothioyl-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]amino]ethyl-dimethylazanium
CID 7108742
1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-fluorophenyl)methyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 1134307
1-(furan-2-ylmethyl)-3,3-dimethyl-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]urea
CID 1459288
3-[(2R)-butan-2-yl]-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 1166173
3-butan-2-yl-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(oxolan-2-ylmethyl)thiourea
CID 3184448

Frequently Asked Questions

What is the IUPAC name of 1-(furan-2-ylmethyl)-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea?
The IUPAC name of 1-(furan-2-ylmethyl)-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea (CID 1374859) is 1-(furan-2-ylmethyl)-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea.
What is the SMILES notation for 1-(furan-2-ylmethyl)-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea?
The canonical SMILES for 1-(furan-2-ylmethyl)-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea is Cc1cccc2cc(CN(Cc3ccco3)C(=S)NC[C@H]3CCCO3)c(=O)[nH]c12.
What is the InChIKey of 1-(furan-2-ylmethyl)-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea?
The InChIKey is FGPLSDYOWWIYKS-GOSISDBHSA-N. The full InChI is InChI=1S/C22H25N3O3S/c1-15-5-2-6-16-11-17(21(26)24-20(15)16)13-25(14-19-8-4-10-28-19)22(29)23-12-18-7-3-9-27-18/h2,4-6,8,10-11,18H,3,7,9,12-14H2,1H3,(H,23,29)(H,24,26)/t18-/m1/s1.
What are the key properties of 1-(furan-2-ylmethyl)-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea?
1-(furan-2-ylmethyl)-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea has a molecular weight of 411.53 g/mol, XLogP of 3.49, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(furan-2-ylmethyl)-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea is sourced from PubChem (CID 1374859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).