1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-methyl-1-(2-phenylethyl)thiourea

C22H25N3O3S — CID 1166348

IUPAC1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-methyl-1-(2-phenylethyl)thiourea
SMILESCNC(=S)N(CCc1ccccc1)Cc1cc2cc(OC)c(OC)cc2[nH]c1=O
InChIInChI=1S/C22H25N3O3S/c1-23-22(29)25(10-9-15-7-5-4-6-8-15)14-17-11-16-12-19(27-2)20(28-3)13-18(16)24-21(17)26/h4-8,11-13H,9-10,14H2,1-3H3,(H,23,29)(H,24,26)
InChIKeyZFNDIXAUJMUFAF-UHFFFAOYSA-N
MW411.53 g/mol
LogP3.09
Rot. Bonds7

About 1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-methyl-1-(2-phenylethyl)thiourea

1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-methyl-1-(2-phenylethyl)thiourea (PubChem CID 1166348) has the molecular formula C22H25N3O3S and a molecular weight of 411.53 g/mol. Its IUPAC name is 1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-methyl-1-(2-phenylethyl)thiourea.

Molecular Properties

Compound Name1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-methyl-1-(2-phenylethyl)thiourea
PubChem CID1166348
Molecular FormulaC22H25N3O3S
Molecular Weight411.53 g/mol
Exact Mass411.16
IUPAC Name1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-methyl-1-(2-phenylethyl)thiourea
SMILESCNC(=S)N(CCc1ccccc1)Cc1cc2cc(OC)c(OC)cc2[nH]c1=O
InChIInChI=1S/C22H25N3O3S/c1-23-22(29)25(10-9-15-7-5-4-6-8-15)14-17-11-16-12-19(27-2)20(28-3)13-18(16)24-21(17)26/h4-8,11-13H,9-10,14H2,1-3H3,(H,23,29)(H,24,26)
InChIKeyZFNDIXAUJMUFAF-UHFFFAOYSA-N
XLogP3.09
TPSA66.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 53.09
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

3-(3-chlorophenyl)-1-[3-(dimethylamino)propyl]-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea
CID 3176027
4-benzyl-N-(3,4-dimethoxyphenyl)piperidine-1-carbothioamide
CID 2212069
1-[2-(3,4-Dimethoxyphenyl)ethyl]-3-(2-methylphenyl)thiourea
CID 728866
4-{[2-(3,4-dimethoxyphenyl)ethyl]amino}-6,7-dimethoxyquinazoline-2(1H)-thione
CID 16001900
1-Ethyl-4-hydroxy-2-oxo-1,2-dihydro-quinoline-3-carboxylic acid 3,4-dimethoxy-benzylamide
CID 54683760
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-hydroxy-4-oxo-1-propyl-1,4-dihydroquinoline-3-carboxamide
CID 54706880
6,7-dimethoxy-3-propyl-2-thioxo-2,3-dihydroquinazolin-4(1H)-one
CID 1837967
3-Ethyl-1-(2-hydroxy-ethyl)-1-(6-oxo-5,6-dihydro-[1,3]dioxolo[4,5-g]quinolin-7-ylmethyl)-thiourea
CID 3175644
1-(3-Diethylamino-propyl)-3-(3-dimethylamino-propyl)-1-(6-oxo-5,6-dihydro-[1,3]dioxolo[4,5-g]quinolin-7-ylmethyl)-thiourea
CID 3176073
3-(3-chlorophenyl)-1-[3-(diethylamino)propyl]-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]thiourea
CID 3176373
2-(6,7-dimethoxy-2-oxo-3-((phenylamino)methyl)quinolin-1(2H)-yl)-N-(2-methoxyphenyl)acetamide
CID 16022880
2-{6,7-dimethoxy-2-oxo-3-[(phenylamino)methyl]-1,2-dihydroquinolin-1-yl}-N-(3,5-dimethylphenyl)acetamide
CID 16022888

Frequently Asked Questions

What is the IUPAC name of 1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-methyl-1-(2-phenylethyl)thiourea?
The IUPAC name of 1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-methyl-1-(2-phenylethyl)thiourea (CID 1166348) is 1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-methyl-1-(2-phenylethyl)thiourea.
What is the SMILES notation for 1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-methyl-1-(2-phenylethyl)thiourea?
The canonical SMILES for 1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-methyl-1-(2-phenylethyl)thiourea is CNC(=S)N(CCc1ccccc1)Cc1cc2cc(OC)c(OC)cc2[nH]c1=O.
What is the InChIKey of 1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-methyl-1-(2-phenylethyl)thiourea?
The InChIKey is ZFNDIXAUJMUFAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3S/c1-23-22(29)25(10-9-15-7-5-4-6-8-15)14-17-11-16-12-19(27-2)20(28-3)13-18(16)24-21(17)26/h4-8,11-13H,9-10,14H2,1-3H3,(H,23,29)(H,24,26).
What are the key properties of 1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-methyl-1-(2-phenylethyl)thiourea?
1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-methyl-1-(2-phenylethyl)thiourea has a molecular weight of 411.53 g/mol, XLogP of 3.09, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-methyl-1-(2-phenylethyl)thiourea is sourced from PubChem (CID 1166348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).