1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-hydroxyethyl)-3-methylthiourea

C16H21N3O2S — CID 862204

IUPAC1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-hydroxyethyl)-3-methylthiourea
SMILESCNC(=S)N(CCO)Cc1cc2c(C)ccc(C)c2[nH]c1=O
InChIInChI=1S/C16H21N3O2S/c1-10-4-5-11(2)14-13(10)8-12(15(21)18-14)9-19(6-7-20)16(22)17-3/h4-5,8,20H,6-7,9H2,1-3H3,(H,17,22)(H,18,21)
InChIKeyAMKFWULBIZCGBJ-UHFFFAOYSA-N
MW319.43 g/mol
LogP1.44
Rot. Bonds4

About 1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-hydroxyethyl)-3-methylthiourea

1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-hydroxyethyl)-3-methylthiourea (PubChem CID 862204) has the molecular formula C16H21N3O2S and a molecular weight of 319.43 g/mol. Its IUPAC name is 1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-hydroxyethyl)-3-methylthiourea.

Molecular Properties

Compound Name1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-hydroxyethyl)-3-methylthiourea
PubChem CID862204
Molecular FormulaC16H21N3O2S
Molecular Weight319.43 g/mol
Exact Mass319.14
IUPAC Name1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-hydroxyethyl)-3-methylthiourea
SMILESCNC(=S)N(CCO)Cc1cc2c(C)ccc(C)c2[nH]c1=O
InChIInChI=1S/C16H21N3O2S/c1-10-4-5-11(2)14-13(10)8-12(15(21)18-14)9-19(6-7-20)16(22)17-3/h4-5,8,20H,6-7,9H2,1-3H3,(H,17,22)(H,18,21)
InChIKeyAMKFWULBIZCGBJ-UHFFFAOYSA-N
XLogP1.44
TPSA68.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 51.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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]-3-(2,4-dimethylphenyl)-1-(2-hydroxyethyl)thiourea
CID 1141860
1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-ethylphenyl)-1-(2-hydroxyethyl)thiourea
CID 3184484
3-cyclohexyl-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-hydroxyethyl)urea
CID 1138139
3-(hydroxymethyl)-5,8-dimethyl-1H-quinolin-2-one
CID 865117
1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-ethyl-1-(2-hydroxyethyl)thiourea
CID 3171087
1-[2-(diethylamino)ethyl]-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-ethylphenyl)thiourea
CID 3177018
3-(3-chlorophenyl)-1-[2-(dimethylamino)ethyl]-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea
CID 1138287
1-[2-(diethylamino)ethyl]-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(1-phenylethyl)thiourea
CID 3172765
1-[2-(dimethylamino)ethyl]-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-methylthiourea
CID 3172556
3-[2-(3,4-dimethoxyphenyl)ethyl]-1-[2-(dimethylamino)ethyl]-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea
CID 3172541
1-benzyl-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methoxypropyl)thiourea
CID 3169354
1-benzyl-3-cyclohexyl-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea
CID 3169358

Frequently Asked Questions

What is the IUPAC name of 1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-hydroxyethyl)-3-methylthiourea?
The IUPAC name of 1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-hydroxyethyl)-3-methylthiourea (CID 862204) is 1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-hydroxyethyl)-3-methylthiourea.
What is the SMILES notation for 1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-hydroxyethyl)-3-methylthiourea?
The canonical SMILES for 1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-hydroxyethyl)-3-methylthiourea is CNC(=S)N(CCO)Cc1cc2c(C)ccc(C)c2[nH]c1=O.
What is the InChIKey of 1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-hydroxyethyl)-3-methylthiourea?
The InChIKey is AMKFWULBIZCGBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2S/c1-10-4-5-11(2)14-13(10)8-12(15(21)18-14)9-19(6-7-20)16(22)17-3/h4-5,8,20H,6-7,9H2,1-3H3,(H,17,22)(H,18,21).
What are the key properties of 1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-hydroxyethyl)-3-methylthiourea?
1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-hydroxyethyl)-3-methylthiourea has a molecular weight of 319.43 g/mol, XLogP of 1.44, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-hydroxyethyl)-3-methylthiourea is sourced from PubChem (CID 862204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).