3-ethyl-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(oxolan-2-ylmethyl)thiourea

C19H25N3O3S — CID 3172332

IUPAC3-ethyl-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(oxolan-2-ylmethyl)thiourea
SMILESCCNC(=S)N(Cc1cc2cc(OC)ccc2[nH]c1=O)CC1CCCO1
InChIInChI=1S/C19H25N3O3S/c1-3-20-19(26)22(12-16-5-4-8-25-16)11-14-9-13-10-15(24-2)6-7-17(13)21-18(14)23/h6-7,9-10,16H,3-5,8,11-12H2,1-2H3,(H,20,26)(H,21,23)
InChIKeyIBRYUPAYYNOAHY-UHFFFAOYSA-N
MW375.49 g/mol
LogP2.41
Rot. Bonds6

About 3-ethyl-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(oxolan-2-ylmethyl)thiourea

3-ethyl-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(oxolan-2-ylmethyl)thiourea (PubChem CID 3172332) has the molecular formula C19H25N3O3S and a molecular weight of 375.49 g/mol. Its IUPAC name is 3-ethyl-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(oxolan-2-ylmethyl)thiourea.

Molecular Properties

Compound Name3-ethyl-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(oxolan-2-ylmethyl)thiourea
PubChem CID3172332
Molecular FormulaC19H25N3O3S
Molecular Weight375.49 g/mol
Exact Mass375.16
IUPAC Name3-ethyl-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(oxolan-2-ylmethyl)thiourea
SMILESCCNC(=S)N(Cc1cc2cc(OC)ccc2[nH]c1=O)CC1CCCO1
InChIInChI=1S/C19H25N3O3S/c1-3-20-19(26)22(12-16-5-4-8-25-16)11-14-9-13-10-15(24-2)6-7-17(13)21-18(14)23/h6-7,9-10,16H,3-5,8,11-12H2,1-2H3,(H,20,26)(H,21,23)
InChIKeyIBRYUPAYYNOAHY-UHFFFAOYSA-N
XLogP2.41
TPSA66.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.49
LogP ≤ 52.41
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-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-methoxyphenyl)methyl]-3-(oxolan-2-ylmethyl)thiourea
CID 3173925
1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1,3-bis(oxolan-2-ylmethyl)thiourea
CID 3172217
1-[2-(dimethylamino)ethyl]-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 7108810
1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methoxyphenyl)-1-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 1137375
1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methoxyphenyl)-1-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 1137373
1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]-3-[(1S)-1-phenylethyl]thiourea
CID 1137885
1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methylpropyl)-1-(oxolan-2-ylmethyl)thiourea
CID 3172102
3-(2-methoxyethyl)-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 7108635
3-(2-methoxyethyl)-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 7108638
1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-methoxyphenyl)methyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 40594644
methyl 2-[[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl-(oxolan-2-ylmethyl)carbamothioyl]amino]benzoate
CID 3174199
1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methoxyphenyl)-1-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 1137598

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(oxolan-2-ylmethyl)thiourea?
The IUPAC name of 3-ethyl-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(oxolan-2-ylmethyl)thiourea (CID 3172332) is 3-ethyl-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(oxolan-2-ylmethyl)thiourea.
What is the SMILES notation for 3-ethyl-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(oxolan-2-ylmethyl)thiourea?
The canonical SMILES for 3-ethyl-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(oxolan-2-ylmethyl)thiourea is CCNC(=S)N(Cc1cc2cc(OC)ccc2[nH]c1=O)CC1CCCO1.
What is the InChIKey of 3-ethyl-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(oxolan-2-ylmethyl)thiourea?
The InChIKey is IBRYUPAYYNOAHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O3S/c1-3-20-19(26)22(12-16-5-4-8-25-16)11-14-9-13-10-15(24-2)6-7-17(13)21-18(14)23/h6-7,9-10,16H,3-5,8,11-12H2,1-2H3,(H,20,26)(H,21,23).
What are the key properties of 3-ethyl-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(oxolan-2-ylmethyl)thiourea?
3-ethyl-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(oxolan-2-ylmethyl)thiourea has a molecular weight of 375.49 g/mol, XLogP of 2.41, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(oxolan-2-ylmethyl)thiourea is sourced from PubChem (CID 3172332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).