1-[2-(diethylamino)ethyl]-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-[(1S)-1-phenylethyl]thiourea

C27H36N4OS — CID 40593381

IUPAC1-[2-(diethylamino)ethyl]-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-[(1S)-1-phenylethyl]thiourea
SMILESCCN(CC)CCN(Cc1cc2c(C)cc(C)cc2[nH]c1=O)C(=S)N[C@@H](C)c1ccccc1
InChIInChI=1S/C27H36N4OS/c1-6-30(7-2)13-14-31(27(33)28-21(5)22-11-9-8-10-12-22)18-23-17-24-20(4)15-19(3)16-25(24)29-26(23)32/h8-12,15-17,21H,6-7,13-14,18H2,1-5H3,(H,28,33)(H,29,32)/t21-/m0/s1
InChIKeyWSEGMIPXBGYZEA-NRFANRHFSA-N
MW464.68 g/mol
LogP4.92
Rot. Bonds9

About 1-[2-(diethylamino)ethyl]-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-[(1S)-1-phenylethyl]thiourea

1-[2-(diethylamino)ethyl]-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-[(1S)-1-phenylethyl]thiourea (PubChem CID 40593381) has the molecular formula C27H36N4OS and a molecular weight of 464.68 g/mol. Its IUPAC name is 1-[2-(diethylamino)ethyl]-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-[(1S)-1-phenylethyl]thiourea.

Molecular Properties

Compound Name1-[2-(diethylamino)ethyl]-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-[(1S)-1-phenylethyl]thiourea
PubChem CID40593381
Molecular FormulaC27H36N4OS
Molecular Weight464.68 g/mol
Exact Mass464.26
IUPAC Name1-[2-(diethylamino)ethyl]-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-[(1S)-1-phenylethyl]thiourea
SMILESCCN(CC)CCN(Cc1cc2c(C)cc(C)cc2[nH]c1=O)C(=S)N[C@@H](C)c1ccccc1
InChIInChI=1S/C27H36N4OS/c1-6-30(7-2)13-14-31(27(33)28-21(5)22-11-9-8-10-12-22)18-23-17-24-20(4)15-19(3)16-25(24)29-26(23)32/h8-12,15-17,21H,6-7,13-14,18H2,1-5H3,(H,28,33)(H,29,32)/t21-/m0/s1
InChIKeyWSEGMIPXBGYZEA-NRFANRHFSA-N
XLogP4.92
TPSA51.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.68
LogP ≤ 54.92
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

1-[2-(diethylamino)ethyl]-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(1-phenylethyl)thiourea
CID 3172765
1-[2-(diethylamino)ethyl]-1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(1-phenylethyl)thiourea
CID 3172719
1-cyclohexyl-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-[(1R)-1-phenylethyl]thiourea
CID 40603487
1-[3-(diethylamino)propyl]-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-ethylthiourea
CID 3185959
1-[3-(diethylamino)propyl]-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-3-[(1S)-1-phenylethyl]thiourea
CID 40593152
1-[2-(diethylamino)ethyl]-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-fluorophenyl)urea
CID 3194513
3-benzyl-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-hydroxyethyl)thiourea
CID 3169928
1-[2-(dimethylamino)ethyl]-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-methylthiourea
CID 3172556
1-[2-(dimethylamino)ethyl]-1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(1-phenylethyl)thiourea
CID 3172510
1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-hydroxyethyl)-3-(1-phenylethyl)thiourea
CID 3170315
1-[3-(diethylamino)propyl]-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methoxyphenyl)urea
CID 3194520
1-benzyl-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluorophenyl)thiourea
CID 1133569

Frequently Asked Questions

What is the IUPAC name of 1-[2-(diethylamino)ethyl]-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-[(1S)-1-phenylethyl]thiourea?
The IUPAC name of 1-[2-(diethylamino)ethyl]-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-[(1S)-1-phenylethyl]thiourea (CID 40593381) is 1-[2-(diethylamino)ethyl]-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-[(1S)-1-phenylethyl]thiourea.
What is the SMILES notation for 1-[2-(diethylamino)ethyl]-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-[(1S)-1-phenylethyl]thiourea?
The canonical SMILES for 1-[2-(diethylamino)ethyl]-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-[(1S)-1-phenylethyl]thiourea is CCN(CC)CCN(Cc1cc2c(C)cc(C)cc2[nH]c1=O)C(=S)N[C@@H](C)c1ccccc1.
What is the InChIKey of 1-[2-(diethylamino)ethyl]-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-[(1S)-1-phenylethyl]thiourea?
The InChIKey is WSEGMIPXBGYZEA-NRFANRHFSA-N. The full InChI is InChI=1S/C27H36N4OS/c1-6-30(7-2)13-14-31(27(33)28-21(5)22-11-9-8-10-12-22)18-23-17-24-20(4)15-19(3)16-25(24)29-26(23)32/h8-12,15-17,21H,6-7,13-14,18H2,1-5H3,(H,28,33)(H,29,32)/t21-/m0/s1.
What are the key properties of 1-[2-(diethylamino)ethyl]-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-[(1S)-1-phenylethyl]thiourea?
1-[2-(diethylamino)ethyl]-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-[(1S)-1-phenylethyl]thiourea has a molecular weight of 464.68 g/mol, XLogP of 4.92, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(diethylamino)ethyl]-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-[(1S)-1-phenylethyl]thiourea is sourced from PubChem (CID 40593381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).