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

C25H32N4O2S — CID 3174125

IUPAC1-[2-(diethylamino)ethyl]-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methylphenyl)thiourea
SMILESCCN(CC)CCN(Cc1cc2cc(OC)ccc2[nH]c1=O)C(=S)Nc1cccc(C)c1
InChIInChI=1S/C25H32N4O2S/c1-5-28(6-2)12-13-29(25(32)26-21-9-7-8-18(3)14-21)17-20-15-19-16-22(31-4)10-11-23(19)27-24(20)30/h7-11,14-16H,5-6,12-13,17H2,1-4H3,(H,26,32)(H,27,30)
InChIKeyNSVDGBZEOHKZQD-UHFFFAOYSA-N
MW452.62 g/mol
LogP4.39
Rot. Bonds9

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

1-[2-(diethylamino)ethyl]-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methylphenyl)thiourea (PubChem CID 3174125) has the molecular formula C25H32N4O2S and a molecular weight of 452.62 g/mol. Its IUPAC name is 1-[2-(diethylamino)ethyl]-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methylphenyl)thiourea.

Molecular Properties

Compound Name1-[2-(diethylamino)ethyl]-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methylphenyl)thiourea
PubChem CID3174125
Molecular FormulaC25H32N4O2S
Molecular Weight452.62 g/mol
Exact Mass452.22
IUPAC Name1-[2-(diethylamino)ethyl]-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methylphenyl)thiourea
SMILESCCN(CC)CCN(Cc1cc2cc(OC)ccc2[nH]c1=O)C(=S)Nc1cccc(C)c1
InChIInChI=1S/C25H32N4O2S/c1-5-28(6-2)12-13-29(25(32)26-21-9-7-8-18(3)14-21)17-20-15-19-16-22(31-4)10-11-23(19)27-24(20)30/h7-11,14-16H,5-6,12-13,17H2,1-4H3,(H,26,32)(H,27,30)
InChIKeyNSVDGBZEOHKZQD-UHFFFAOYSA-N
XLogP4.39
TPSA60.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.62
LogP ≤ 54.39
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-(3-hydroxypropyl)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methylphenyl)thiourea
CID 3174101
1-[2-(diethylamino)ethyl]-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methoxyphenyl)thiourea
CID 3174059
1-[2-(dimethylamino)ethyl]-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-phenylthiourea
CID 1138312
1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]thiourea
CID 1166336
1-[2-(dimethylamino)ethyl]-3-(4-fluorophenyl)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]thiourea
CID 1138315
1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methoxyphenyl)-1-(2-pyrrolidin-1-ylethyl)thiourea
CID 1171829
1-[2-(dimethylamino)ethyl]-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methylphenyl)thiourea
CID 1141821
1-[2-(diethylamino)ethyl]-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methoxyphenyl)urea
CID 3829015
1-[2-(diethylamino)ethyl]-1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-ethoxyphenyl)thiourea
CID 3177246
2-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl-[(3-methylphenyl)carbamothioyl]amino]ethyl-dimethylazanium
CID 6970285
1-[2-(diethylamino)ethyl]-3-ethyl-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]thiourea
CID 3174084
3-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea
CID 1140960

Frequently Asked Questions

What is the IUPAC name of 1-[2-(diethylamino)ethyl]-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methylphenyl)thiourea?
The IUPAC name of 1-[2-(diethylamino)ethyl]-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methylphenyl)thiourea (CID 3174125) is 1-[2-(diethylamino)ethyl]-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methylphenyl)thiourea.
What is the SMILES notation for 1-[2-(diethylamino)ethyl]-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methylphenyl)thiourea?
The canonical SMILES for 1-[2-(diethylamino)ethyl]-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methylphenyl)thiourea is CCN(CC)CCN(Cc1cc2cc(OC)ccc2[nH]c1=O)C(=S)Nc1cccc(C)c1.
What is the InChIKey of 1-[2-(diethylamino)ethyl]-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methylphenyl)thiourea?
The InChIKey is NSVDGBZEOHKZQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O2S/c1-5-28(6-2)12-13-29(25(32)26-21-9-7-8-18(3)14-21)17-20-15-19-16-22(31-4)10-11-23(19)27-24(20)30/h7-11,14-16H,5-6,12-13,17H2,1-4H3,(H,26,32)(H,27,30).
What are the key properties of 1-[2-(diethylamino)ethyl]-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methylphenyl)thiourea?
1-[2-(diethylamino)ethyl]-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methylphenyl)thiourea has a molecular weight of 452.62 g/mol, XLogP of 4.39, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(diethylamino)ethyl]-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methylphenyl)thiourea is sourced from PubChem (CID 3174125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).