3-(2-methoxyethyl)-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(thiophen-2-ylmethyl)thiourea

C20H23N3O2S2 — CID 3173986

IUPAC3-(2-methoxyethyl)-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(thiophen-2-ylmethyl)thiourea
SMILESCOCCNC(=S)N(Cc1cccs1)Cc1cc2cccc(C)c2[nH]c1=O
InChIInChI=1S/C20H23N3O2S2/c1-14-5-3-6-15-11-16(19(24)22-18(14)15)12-23(13-17-7-4-10-27-17)20(26)21-8-9-25-2/h3-7,10-11H,8-9,12-13H2,1-2H3,(H,21,26)(H,22,24)
InChIKeyLNXARVBHNZSENW-UHFFFAOYSA-N
MW401.56 g/mol
LogP3.42
Rot. Bonds7

About 3-(2-methoxyethyl)-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(thiophen-2-ylmethyl)thiourea

3-(2-methoxyethyl)-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(thiophen-2-ylmethyl)thiourea (PubChem CID 3173986) has the molecular formula C20H23N3O2S2 and a molecular weight of 401.56 g/mol. Its IUPAC name is 3-(2-methoxyethyl)-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(thiophen-2-ylmethyl)thiourea.

Molecular Properties

Compound Name3-(2-methoxyethyl)-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(thiophen-2-ylmethyl)thiourea
PubChem CID3173986
Molecular FormulaC20H23N3O2S2
Molecular Weight401.56 g/mol
Exact Mass401.12
IUPAC Name3-(2-methoxyethyl)-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(thiophen-2-ylmethyl)thiourea
SMILESCOCCNC(=S)N(Cc1cccs1)Cc1cc2cccc(C)c2[nH]c1=O
InChIInChI=1S/C20H23N3O2S2/c1-14-5-3-6-15-11-16(19(24)22-18(14)15)12-23(13-17-7-4-10-27-17)20(26)21-8-9-25-2/h3-7,10-11H,8-9,12-13H2,1-2H3,(H,21,26)(H,22,24)
InChIKeyLNXARVBHNZSENW-UHFFFAOYSA-N
XLogP3.42
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.56
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxyethyl)-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(thiophen-2-ylmethyl)thiourea?
The IUPAC name of 3-(2-methoxyethyl)-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(thiophen-2-ylmethyl)thiourea (CID 3173986) is 3-(2-methoxyethyl)-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(thiophen-2-ylmethyl)thiourea.
What is the SMILES notation for 3-(2-methoxyethyl)-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(thiophen-2-ylmethyl)thiourea?
The canonical SMILES for 3-(2-methoxyethyl)-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(thiophen-2-ylmethyl)thiourea is COCCNC(=S)N(Cc1cccs1)Cc1cc2cccc(C)c2[nH]c1=O.
What is the InChIKey of 3-(2-methoxyethyl)-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(thiophen-2-ylmethyl)thiourea?
The InChIKey is LNXARVBHNZSENW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O2S2/c1-14-5-3-6-15-11-16(19(24)22-18(14)15)12-23(13-17-7-4-10-27-17)20(26)21-8-9-25-2/h3-7,10-11H,8-9,12-13H2,1-2H3,(H,21,26)(H,22,24).
What are the key properties of 3-(2-methoxyethyl)-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(thiophen-2-ylmethyl)thiourea?
3-(2-methoxyethyl)-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(thiophen-2-ylmethyl)thiourea has a molecular weight of 401.56 g/mol, XLogP of 3.42, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxyethyl)-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(thiophen-2-ylmethyl)thiourea is sourced from PubChem (CID 3173986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).