3-(4-ethoxyphenyl)-1-(2-hydroxyethyl)-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea

C22H25N3O3S — CID 1176883

IUPAC3-(4-ethoxyphenyl)-1-(2-hydroxyethyl)-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea
SMILESCCOc1ccc(NC(=S)N(CCO)Cc2cc3cc(C)ccc3[nH]c2=O)cc1
InChIInChI=1S/C22H25N3O3S/c1-3-28-19-7-5-18(6-8-19)23-22(29)25(10-11-26)14-17-13-16-12-15(2)4-9-20(16)24-21(17)27/h4-9,12-13,26H,3,10-11,14H2,1-2H3,(H,23,29)(H,24,27)
InChIKeyGFAPKKJIFAOVHF-UHFFFAOYSA-N
MW411.53 g/mol
LogP3.43
Rot. Bonds7

About 3-(4-ethoxyphenyl)-1-(2-hydroxyethyl)-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea

3-(4-ethoxyphenyl)-1-(2-hydroxyethyl)-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea (PubChem CID 1176883) has the molecular formula C22H25N3O3S and a molecular weight of 411.53 g/mol. Its IUPAC name is 3-(4-ethoxyphenyl)-1-(2-hydroxyethyl)-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea.

Molecular Properties

Compound Name3-(4-ethoxyphenyl)-1-(2-hydroxyethyl)-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea
PubChem CID1176883
Molecular FormulaC22H25N3O3S
Molecular Weight411.53 g/mol
Exact Mass411.16
IUPAC Name3-(4-ethoxyphenyl)-1-(2-hydroxyethyl)-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea
SMILESCCOc1ccc(NC(=S)N(CCO)Cc2cc3cc(C)ccc3[nH]c2=O)cc1
InChIInChI=1S/C22H25N3O3S/c1-3-28-19-7-5-18(6-8-19)23-22(29)25(10-11-26)14-17-13-16-12-15(2)4-9-20(16)24-21(17)27/h4-9,12-13,26H,3,10-11,14H2,1-2H3,(H,23,29)(H,24,27)
InChIKeyGFAPKKJIFAOVHF-UHFFFAOYSA-N
XLogP3.43
TPSA77.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 53.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-hydroxyethyl)-3-(4-methoxyphenyl)thiourea
CID 1137300
3-(4-fluorophenyl)-1-(2-hydroxyethyl)-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea
CID 1133612
3-(4-ethoxyphenyl)-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-morpholin-4-ylethyl)thiourea
CID 1140425
1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-ethoxyphenyl)-1-(3-hydroxypropyl)thiourea
CID 3171891
4-ethoxy-N-(2-hydroxyethyl)-N-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]benzamide
CID 1453431
1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-hydroxypropyl)-3-(4-methylphenyl)thiourea
CID 3192145
1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-ethoxyphenyl)-1-(2-hydroxyethyl)thiourea
CID 1175201
1-[2-(dimethylamino)ethyl]-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methylphenyl)thiourea
CID 1166152
3-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea
CID 1140960
1-[2-(diethylamino)ethyl]-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methoxyphenyl)thiourea
CID 3174059
3-(4-ethoxyphenyl)-1-(3-hydroxypropyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea
CID 3175666
1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-hydroxyethyl)-3-(4-methoxyphenyl)urea
CID 1430887

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethoxyphenyl)-1-(2-hydroxyethyl)-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea?
The IUPAC name of 3-(4-ethoxyphenyl)-1-(2-hydroxyethyl)-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea (CID 1176883) is 3-(4-ethoxyphenyl)-1-(2-hydroxyethyl)-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea.
What is the SMILES notation for 3-(4-ethoxyphenyl)-1-(2-hydroxyethyl)-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea?
The canonical SMILES for 3-(4-ethoxyphenyl)-1-(2-hydroxyethyl)-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea is CCOc1ccc(NC(=S)N(CCO)Cc2cc3cc(C)ccc3[nH]c2=O)cc1.
What is the InChIKey of 3-(4-ethoxyphenyl)-1-(2-hydroxyethyl)-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea?
The InChIKey is GFAPKKJIFAOVHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3S/c1-3-28-19-7-5-18(6-8-19)23-22(29)25(10-11-26)14-17-13-16-12-15(2)4-9-20(16)24-21(17)27/h4-9,12-13,26H,3,10-11,14H2,1-2H3,(H,23,29)(H,24,27).
What are the key properties of 3-(4-ethoxyphenyl)-1-(2-hydroxyethyl)-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea?
3-(4-ethoxyphenyl)-1-(2-hydroxyethyl)-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea has a molecular weight of 411.53 g/mol, XLogP of 3.43, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethoxyphenyl)-1-(2-hydroxyethyl)-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea is sourced from PubChem (CID 1176883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).