3-(furan-2-ylmethyl)-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(thiophen-2-ylmethyl)thiourea

C22H21N3O2S2 — CID 1141373

IUPAC3-(furan-2-ylmethyl)-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(thiophen-2-ylmethyl)thiourea
SMILESCc1ccc2[nH]c(=O)c(CN(Cc3cccs3)C(=S)NCc3ccco3)cc2c1
InChIInChI=1S/C22H21N3O2S2/c1-15-6-7-20-16(10-15)11-17(21(26)24-20)13-25(14-19-5-3-9-29-19)22(28)23-12-18-4-2-8-27-18/h2-11H,12-14H2,1H3,(H,23,28)(H,24,26)
InChIKeyURSUSGRZDDJFDE-UHFFFAOYSA-N
MW423.56 g/mol
LogP4.57
Rot. Bonds6

About 3-(furan-2-ylmethyl)-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(thiophen-2-ylmethyl)thiourea

3-(furan-2-ylmethyl)-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(thiophen-2-ylmethyl)thiourea (PubChem CID 1141373) has the molecular formula C22H21N3O2S2 and a molecular weight of 423.56 g/mol. Its IUPAC name is 3-(furan-2-ylmethyl)-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(thiophen-2-ylmethyl)thiourea.

Molecular Properties

Compound Name3-(furan-2-ylmethyl)-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(thiophen-2-ylmethyl)thiourea
PubChem CID1141373
Molecular FormulaC22H21N3O2S2
Molecular Weight423.56 g/mol
Exact Mass423.11
IUPAC Name3-(furan-2-ylmethyl)-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(thiophen-2-ylmethyl)thiourea
SMILESCc1ccc2[nH]c(=O)c(CN(Cc3cccs3)C(=S)NCc3ccco3)cc2c1
InChIInChI=1S/C22H21N3O2S2/c1-15-6-7-20-16(10-15)11-17(21(26)24-20)13-25(14-19-5-3-9-29-19)22(28)23-12-18-4-2-8-27-18/h2-11H,12-14H2,1H3,(H,23,28)(H,24,26)
InChIKeyURSUSGRZDDJFDE-UHFFFAOYSA-N
XLogP4.57
TPSA61.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.56
LogP ≤ 54.57
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

CID 3241057
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CID 666219
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CID 655284
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CID 666545
CID 666545
CID 666723
CID 666723
CID 1141518
CID 1141518
CID 1176870
CID 1176870
CID 1292507
CID 1292507
CID 1374852
CID 1374852
CID 1925774
CID 1925774
CID 2489961
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CID 3169328
CID 3169328

Frequently Asked Questions

What is the IUPAC name of 3-(furan-2-ylmethyl)-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(thiophen-2-ylmethyl)thiourea?
The IUPAC name of 3-(furan-2-ylmethyl)-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(thiophen-2-ylmethyl)thiourea (CID 1141373) is 3-(furan-2-ylmethyl)-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(thiophen-2-ylmethyl)thiourea.
What is the SMILES notation for 3-(furan-2-ylmethyl)-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(thiophen-2-ylmethyl)thiourea?
The canonical SMILES for 3-(furan-2-ylmethyl)-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(thiophen-2-ylmethyl)thiourea is Cc1ccc2[nH]c(=O)c(CN(Cc3cccs3)C(=S)NCc3ccco3)cc2c1.
What is the InChIKey of 3-(furan-2-ylmethyl)-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(thiophen-2-ylmethyl)thiourea?
The InChIKey is URSUSGRZDDJFDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O2S2/c1-15-6-7-20-16(10-15)11-17(21(26)24-20)13-25(14-19-5-3-9-29-19)22(28)23-12-18-4-2-8-27-18/h2-11H,12-14H2,1H3,(H,23,28)(H,24,26).
What are the key properties of 3-(furan-2-ylmethyl)-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(thiophen-2-ylmethyl)thiourea?
3-(furan-2-ylmethyl)-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(thiophen-2-ylmethyl)thiourea has a molecular weight of 423.56 g/mol, XLogP of 4.57, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(furan-2-ylmethyl)-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(thiophen-2-ylmethyl)thiourea is sourced from PubChem (CID 1141373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).