1-[3-(diethylamino)propyl]-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-ethylthiourea

C22H34N4OS — CID 3185959

IUPAC1-[3-(diethylamino)propyl]-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-ethylthiourea
SMILESCCNC(=S)N(CCCN(CC)CC)Cc1cc2c(C)cc(C)cc2[nH]c1=O
InChIInChI=1S/C22H34N4OS/c1-6-23-22(28)26(11-9-10-25(7-2)8-3)15-18-14-19-17(5)12-16(4)13-20(19)24-21(18)27/h12-14H,6-11,15H2,1-5H3,(H,23,28)(H,24,27)
InChIKeyXSTMBRYIDMDWAW-UHFFFAOYSA-N
MW402.61 g/mol
LogP3.57
Rot. Bonds9

About 1-[3-(diethylamino)propyl]-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-ethylthiourea

1-[3-(diethylamino)propyl]-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-ethylthiourea (PubChem CID 3185959) has the molecular formula C22H34N4OS and a molecular weight of 402.61 g/mol. Its IUPAC name is 1-[3-(diethylamino)propyl]-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-ethylthiourea.

Molecular Properties

Compound Name1-[3-(diethylamino)propyl]-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-ethylthiourea
PubChem CID3185959
Molecular FormulaC22H34N4OS
Molecular Weight402.61 g/mol
Exact Mass402.25
IUPAC Name1-[3-(diethylamino)propyl]-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-ethylthiourea
SMILESCCNC(=S)N(CCCN(CC)CC)Cc1cc2c(C)cc(C)cc2[nH]c1=O
InChIInChI=1S/C22H34N4OS/c1-6-23-22(28)26(11-9-10-25(7-2)8-3)15-18-14-19-17(5)12-16(4)13-20(19)24-21(18)27/h12-14H,6-11,15H2,1-5H3,(H,23,28)(H,24,27)
InChIKeyXSTMBRYIDMDWAW-UHFFFAOYSA-N
XLogP3.57
TPSA51.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.61
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-[3-(diethylamino)propyl]-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-morpholin-4-ylethyl)thiourea
CID 3171218
3-[3-(dimethylamino)propyl]-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(3-hydroxypropyl)thiourea
CID 3171199
3-[butylcarbamothioyl-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]amino]propyl-dimethylazanium
CID 7116789
1-[2-(diethylamino)ethyl]-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-[(1S)-1-phenylethyl]thiourea
CID 40593381
1-(1,3-benzodioxol-5-ylmethyl)-3-[3-(diethylamino)propyl]-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea
CID 3171298
1-[3-(diethylamino)propyl]-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methoxyphenyl)urea
CID 3194520
2-[butylcarbamothioyl-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]amino]ethyl-diethylazanium
CID 7108923
2-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-(methylcarbamothioyl)amino]ethyl-dimethylazanium
CID 7108788
1-[2-(dimethylamino)ethyl]-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-methylthiourea
CID 3172556
3-benzyl-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-hydroxyethyl)thiourea
CID 3169928
1-[3-(dimethylamino)propyl]-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-morpholin-4-ylpropyl)thiourea
CID 3185875
3-cyclohexyl-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(3-hydroxypropyl)thiourea
CID 3171200

Frequently Asked Questions

What is the IUPAC name of 1-[3-(diethylamino)propyl]-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-ethylthiourea?
The IUPAC name of 1-[3-(diethylamino)propyl]-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-ethylthiourea (CID 3185959) is 1-[3-(diethylamino)propyl]-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-ethylthiourea.
What is the SMILES notation for 1-[3-(diethylamino)propyl]-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-ethylthiourea?
The canonical SMILES for 1-[3-(diethylamino)propyl]-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-ethylthiourea is CCNC(=S)N(CCCN(CC)CC)Cc1cc2c(C)cc(C)cc2[nH]c1=O.
What is the InChIKey of 1-[3-(diethylamino)propyl]-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-ethylthiourea?
The InChIKey is XSTMBRYIDMDWAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N4OS/c1-6-23-22(28)26(11-9-10-25(7-2)8-3)15-18-14-19-17(5)12-16(4)13-20(19)24-21(18)27/h12-14H,6-11,15H2,1-5H3,(H,23,28)(H,24,27).
What are the key properties of 1-[3-(diethylamino)propyl]-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-ethylthiourea?
1-[3-(diethylamino)propyl]-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-ethylthiourea has a molecular weight of 402.61 g/mol, XLogP of 3.57, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(diethylamino)propyl]-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-ethylthiourea is sourced from PubChem (CID 3185959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).