1-[2-(diethylamino)ethyl]-1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(1-phenylethyl)thiourea

C27H36N4OS — CID 3172719

IUPAC1-[2-(diethylamino)ethyl]-1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(1-phenylethyl)thiourea
SMILESCCN(CC)CCN(Cc1cc2ccc(C)c(C)c2[nH]c1=O)C(=S)NC(C)c1ccccc1
InChIInChI=1S/C27H36N4OS/c1-6-30(7-2)15-16-31(27(33)28-21(5)22-11-9-8-10-12-22)18-24-17-23-14-13-19(3)20(4)25(23)29-26(24)32/h8-14,17,21H,6-7,15-16,18H2,1-5H3,(H,28,33)(H,29,32)
InChIKeyPWNRAOZNIRFEHE-UHFFFAOYSA-N
MW464.68 g/mol
LogP4.92
Rot. Bonds9

About 1-[2-(diethylamino)ethyl]-1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(1-phenylethyl)thiourea

1-[2-(diethylamino)ethyl]-1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(1-phenylethyl)thiourea (PubChem CID 3172719) has the molecular formula C27H36N4OS and a molecular weight of 464.68 g/mol. Its IUPAC name is 1-[2-(diethylamino)ethyl]-1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(1-phenylethyl)thiourea.

Molecular Properties

Compound Name1-[2-(diethylamino)ethyl]-1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(1-phenylethyl)thiourea
PubChem CID3172719
Molecular FormulaC27H36N4OS
Molecular Weight464.68 g/mol
Exact Mass464.26
IUPAC Name1-[2-(diethylamino)ethyl]-1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(1-phenylethyl)thiourea
SMILESCCN(CC)CCN(Cc1cc2ccc(C)c(C)c2[nH]c1=O)C(=S)NC(C)c1ccccc1
InChIInChI=1S/C27H36N4OS/c1-6-30(7-2)15-16-31(27(33)28-21(5)22-11-9-8-10-12-22)18-24-17-23-14-13-19(3)20(4)25(23)29-26(24)32/h8-14,17,21H,6-7,15-16,18H2,1-5H3,(H,28,33)(H,29,32)
InChIKeyPWNRAOZNIRFEHE-UHFFFAOYSA-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-(dimethylamino)ethyl]-1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(1-phenylethyl)thiourea
CID 3172510
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-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-[(1S)-1-phenylethyl]thiourea
CID 40593381
1-cyclopentyl-1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(1-phenylethyl)thiourea
CID 3171164
1-benzyl-3-[3-(diethylamino)propyl]-1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea
CID 3171069
1-[2-(diethylamino)ethyl]-1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methoxypropyl)thiourea
CID 3172701
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-(dimethylamino)ethyl]-1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-ethylthiourea
CID 3172507
1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-ethyl-1-(2-hydroxyethyl)thiourea
CID 3171087
1-[(4-methoxyphenyl)methyl]-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-[(1S)-1-phenylethyl]thiourea
CID 1141067
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-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-fluorophenyl)methyl]-3-[(1S)-1-phenylethyl]thiourea
CID 40605362

Frequently Asked Questions

What is the IUPAC name of 1-[2-(diethylamino)ethyl]-1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(1-phenylethyl)thiourea?
The IUPAC name of 1-[2-(diethylamino)ethyl]-1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(1-phenylethyl)thiourea (CID 3172719) is 1-[2-(diethylamino)ethyl]-1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(1-phenylethyl)thiourea.
What is the SMILES notation for 1-[2-(diethylamino)ethyl]-1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(1-phenylethyl)thiourea?
The canonical SMILES for 1-[2-(diethylamino)ethyl]-1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(1-phenylethyl)thiourea is CCN(CC)CCN(Cc1cc2ccc(C)c(C)c2[nH]c1=O)C(=S)NC(C)c1ccccc1.
What is the InChIKey of 1-[2-(diethylamino)ethyl]-1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(1-phenylethyl)thiourea?
The InChIKey is PWNRAOZNIRFEHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N4OS/c1-6-30(7-2)15-16-31(27(33)28-21(5)22-11-9-8-10-12-22)18-24-17-23-14-13-19(3)20(4)25(23)29-26(24)32/h8-14,17,21H,6-7,15-16,18H2,1-5H3,(H,28,33)(H,29,32).
What are the key properties of 1-[2-(diethylamino)ethyl]-1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(1-phenylethyl)thiourea?
1-[2-(diethylamino)ethyl]-1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(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-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(1-phenylethyl)thiourea is sourced from PubChem (CID 3172719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).