1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-ethyl-1-(3-morpholin-4-ium-4-ylpropyl)thiourea

C22H33N4O2S+ — CID 7108325

IUPAC1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-ethyl-1-(3-morpholin-4-ium-4-ylpropyl)thiourea
SMILESCCNC(=S)N(CCC[NH+]1CCOCC1)Cc1cc2ccc(C)c(C)c2[nH]c1=O
InChIInChI=1S/C22H32N4O2S/c1-4-23-22(29)26(9-5-8-25-10-12-28-13-11-25)15-19-14-18-7-6-16(2)17(3)20(18)24-21(19)27/h6-7,14H,4-5,8-13,15H2,1-3H3,(H,23,29)(H,24,27)/p+1
InChIKeyHHCOSCNXMAATFK-UHFFFAOYSA-O
MW417.60 g/mol
LogP1.15
Rot. Bonds7

About 1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-ethyl-1-(3-morpholin-4-ium-4-ylpropyl)thiourea

1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-ethyl-1-(3-morpholin-4-ium-4-ylpropyl)thiourea (PubChem CID 7108325) has the molecular formula C22H33N4O2S+ and a molecular weight of 417.60 g/mol. Its IUPAC name is 1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-ethyl-1-(3-morpholin-4-ium-4-ylpropyl)thiourea.

Molecular Properties

Compound Name1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-ethyl-1-(3-morpholin-4-ium-4-ylpropyl)thiourea
PubChem CID7108325
Molecular FormulaC22H33N4O2S+
Molecular Weight417.60 g/mol
Exact Mass417.23
IUPAC Name1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-ethyl-1-(3-morpholin-4-ium-4-ylpropyl)thiourea
SMILESCCNC(=S)N(CCC[NH+]1CCOCC1)Cc1cc2ccc(C)c(C)c2[nH]c1=O
InChIInChI=1S/C22H32N4O2S/c1-4-23-22(29)26(9-5-8-25-10-12-28-13-11-25)15-19-14-18-7-6-16(2)17(3)20(18)24-21(19)27/h6-7,14H,4-5,8-13,15H2,1-3H3,(H,23,29)(H,24,27)/p+1
InChIKeyHHCOSCNXMAATFK-UHFFFAOYSA-O
XLogP1.15
TPSA61.80 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.60
LogP ≤ 51.15
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-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-ethyl-1-(2-morpholin-4-ium-4-ylethyl)thiourea
CID 6972592
1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-ethyl-1-(2-hydroxyethyl)thiourea
CID 3171087
1-[2-(dimethylamino)ethyl]-1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-ethylthiourea
CID 3172507
3-ethyl-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-morpholin-4-ium-4-ylethyl)thiourea
CID 7108025
1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-ethyl-1-(2-morpholin-4-ium-4-ylethyl)thiourea
CID 6970094
1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methylpropyl)-1-(3-morpholin-4-ium-4-ylpropyl)thiourea
CID 7108030
3-[3-(dimethylamino)propyl]-1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-morpholin-4-ylethyl)thiourea
CID 3171132
2-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-(2-methylpropylcarbamothioyl)amino]ethyl-diethylazanium
CID 7108902
3-[(2R)-butan-2-yl]-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-morpholin-4-ium-4-ylethyl)thiourea
CID 7116737
3-[(2S)-butan-2-yl]-1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-morpholin-4-ylethyl)thiourea
CID 7116748
1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-methyl-1-(3-morpholin-4-ium-4-ylpropyl)thiourea
CID 6970121
1-[2-(diethylamino)ethyl]-1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methoxypropyl)thiourea
CID 3172701

Frequently Asked Questions

What is the IUPAC name of 1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-ethyl-1-(3-morpholin-4-ium-4-ylpropyl)thiourea?
The IUPAC name of 1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-ethyl-1-(3-morpholin-4-ium-4-ylpropyl)thiourea (CID 7108325) is 1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-ethyl-1-(3-morpholin-4-ium-4-ylpropyl)thiourea.
What is the SMILES notation for 1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-ethyl-1-(3-morpholin-4-ium-4-ylpropyl)thiourea?
The canonical SMILES for 1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-ethyl-1-(3-morpholin-4-ium-4-ylpropyl)thiourea is CCNC(=S)N(CCC[NH+]1CCOCC1)Cc1cc2ccc(C)c(C)c2[nH]c1=O.
What is the InChIKey of 1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-ethyl-1-(3-morpholin-4-ium-4-ylpropyl)thiourea?
The InChIKey is HHCOSCNXMAATFK-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H32N4O2S/c1-4-23-22(29)26(9-5-8-25-10-12-28-13-11-25)15-19-14-18-7-6-16(2)17(3)20(18)24-21(19)27/h6-7,14H,4-5,8-13,15H2,1-3H3,(H,23,29)(H,24,27)/p+1.
What are the key properties of 1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-ethyl-1-(3-morpholin-4-ium-4-ylpropyl)thiourea?
1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-ethyl-1-(3-morpholin-4-ium-4-ylpropyl)thiourea has a molecular weight of 417.60 g/mol, XLogP of 1.15, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-ethyl-1-(3-morpholin-4-ium-4-ylpropyl)thiourea is sourced from PubChem (CID 7108325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).