1-[2-(diethylamino)ethyl]-3-ethyl-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]thiourea

C20H30N4O2S — CID 3174084

IUPAC1-[2-(diethylamino)ethyl]-3-ethyl-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]thiourea
SMILESCCNC(=S)N(CCN(CC)CC)Cc1cc2ccc(OC)cc2[nH]c1=O
InChIInChI=1S/C20H30N4O2S/c1-5-21-20(27)24(11-10-23(6-2)7-3)14-16-12-15-8-9-17(26-4)13-18(15)22-19(16)25/h8-9,12-13H,5-7,10-11,14H2,1-4H3,(H,21,27)(H,22,25)
InChIKeyWKMHDLAEPSUAEG-UHFFFAOYSA-N
MW390.55 g/mol
LogP2.57
Rot. Bonds9

About 1-[2-(diethylamino)ethyl]-3-ethyl-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]thiourea

1-[2-(diethylamino)ethyl]-3-ethyl-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]thiourea (PubChem CID 3174084) has the molecular formula C20H30N4O2S and a molecular weight of 390.55 g/mol. Its IUPAC name is 1-[2-(diethylamino)ethyl]-3-ethyl-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]thiourea.

Molecular Properties

Compound Name1-[2-(diethylamino)ethyl]-3-ethyl-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]thiourea
PubChem CID3174084
Molecular FormulaC20H30N4O2S
Molecular Weight390.55 g/mol
Exact Mass390.21
IUPAC Name1-[2-(diethylamino)ethyl]-3-ethyl-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]thiourea
SMILESCCNC(=S)N(CCN(CC)CC)Cc1cc2ccc(OC)cc2[nH]c1=O
InChIInChI=1S/C20H30N4O2S/c1-5-21-20(27)24(11-10-23(6-2)7-3)14-16-12-15-8-9-17(26-4)13-18(15)22-19(16)25/h8-9,12-13H,5-7,10-11,14H2,1-4H3,(H,21,27)(H,22,25)
InChIKeyWKMHDLAEPSUAEG-UHFFFAOYSA-N
XLogP2.57
TPSA60.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.55
LogP ≤ 52.57
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-[2-(diethylamino)ethyl]-3-[3-(dimethylamino)propyl]-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]thiourea
CID 3174091
1-[2-(dimethylamino)ethyl]-3-[3-(dimethylamino)propyl]-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]thiourea
CID 3172616
3-butyl-1-(3-hydroxypropyl)-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]thiourea
CID 3172184
3-[3-(diethylamino)propyl]-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 40593299
3-[ethylcarbamothioyl-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]amino]propyl-dimethylazanium
CID 7116775
1-[2-(diethylamino)ethyl]-1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-ethoxyphenyl)thiourea
CID 3177246
1-[3-(dimethylamino)propyl]-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methoxypropyl)thiourea
CID 3185827
1-[2-(diethylamino)ethyl]-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methoxyphenyl)thiourea
CID 3174059
1-[2-(diethylamino)ethyl]-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methylphenyl)thiourea
CID 3174125
1-benzyl-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-phenylethyl)thiourea
CID 1137517
1-[2-(diethylamino)ethyl]-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-phenylethyl)thiourea
CID 3172670
3-(4-fluorophenyl)-1-(2-hydroxyethyl)-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]thiourea
CID 1137547

Frequently Asked Questions

What is the IUPAC name of 1-[2-(diethylamino)ethyl]-3-ethyl-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]thiourea?
The IUPAC name of 1-[2-(diethylamino)ethyl]-3-ethyl-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]thiourea (CID 3174084) is 1-[2-(diethylamino)ethyl]-3-ethyl-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]thiourea.
What is the SMILES notation for 1-[2-(diethylamino)ethyl]-3-ethyl-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]thiourea?
The canonical SMILES for 1-[2-(diethylamino)ethyl]-3-ethyl-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]thiourea is CCNC(=S)N(CCN(CC)CC)Cc1cc2ccc(OC)cc2[nH]c1=O.
What is the InChIKey of 1-[2-(diethylamino)ethyl]-3-ethyl-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]thiourea?
The InChIKey is WKMHDLAEPSUAEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O2S/c1-5-21-20(27)24(11-10-23(6-2)7-3)14-16-12-15-8-9-17(26-4)13-18(15)22-19(16)25/h8-9,12-13H,5-7,10-11,14H2,1-4H3,(H,21,27)(H,22,25).
What are the key properties of 1-[2-(diethylamino)ethyl]-3-ethyl-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]thiourea?
1-[2-(diethylamino)ethyl]-3-ethyl-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]thiourea has a molecular weight of 390.55 g/mol, XLogP of 2.57, 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]-3-ethyl-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]thiourea is sourced from PubChem (CID 3174084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).