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

C26H34N4OS — CID 3172669

IUPAC1-[2-(diethylamino)ethyl]-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(1-phenylethyl)thiourea
SMILESCCN(CC)CCN(Cc1cc2ccc(C)cc2[nH]c1=O)C(=S)NC(C)c1ccccc1
InChIInChI=1S/C26H34N4OS/c1-5-29(6-2)14-15-30(26(32)27-20(4)21-10-8-7-9-11-21)18-23-17-22-13-12-19(3)16-24(22)28-25(23)31/h7-13,16-17,20H,5-6,14-15,18H2,1-4H3,(H,27,32)(H,28,31)
InChIKeyLMUGDYQBJUXIBR-UHFFFAOYSA-N
MW450.65 g/mol
LogP4.62
Rot. Bonds9

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

1-[2-(diethylamino)ethyl]-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(1-phenylethyl)thiourea (PubChem CID 3172669) has the molecular formula C26H34N4OS and a molecular weight of 450.65 g/mol. Its IUPAC name is 1-[2-(diethylamino)ethyl]-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(1-phenylethyl)thiourea.

Molecular Properties

Compound Name1-[2-(diethylamino)ethyl]-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(1-phenylethyl)thiourea
PubChem CID3172669
Molecular FormulaC26H34N4OS
Molecular Weight450.65 g/mol
Exact Mass450.25
IUPAC Name1-[2-(diethylamino)ethyl]-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(1-phenylethyl)thiourea
SMILESCCN(CC)CCN(Cc1cc2ccc(C)cc2[nH]c1=O)C(=S)NC(C)c1ccccc1
InChIInChI=1S/C26H34N4OS/c1-5-29(6-2)14-15-30(26(32)27-20(4)21-10-8-7-9-11-21)18-23-17-22-13-12-19(3)16-24(22)28-25(23)31/h7-13,16-17,20H,5-6,14-15,18H2,1-4H3,(H,27,32)(H,28,31)
InChIKeyLMUGDYQBJUXIBR-UHFFFAOYSA-N
XLogP4.62
TPSA51.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.65
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(diethylamino)ethyl]-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(1-phenylethyl)thiourea?
The IUPAC name of 1-[2-(diethylamino)ethyl]-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(1-phenylethyl)thiourea (CID 3172669) is 1-[2-(diethylamino)ethyl]-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(1-phenylethyl)thiourea.
What is the SMILES notation for 1-[2-(diethylamino)ethyl]-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(1-phenylethyl)thiourea?
The canonical SMILES for 1-[2-(diethylamino)ethyl]-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(1-phenylethyl)thiourea is CCN(CC)CCN(Cc1cc2ccc(C)cc2[nH]c1=O)C(=S)NC(C)c1ccccc1.
What is the InChIKey of 1-[2-(diethylamino)ethyl]-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(1-phenylethyl)thiourea?
The InChIKey is LMUGDYQBJUXIBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N4OS/c1-5-29(6-2)14-15-30(26(32)27-20(4)21-10-8-7-9-11-21)18-23-17-22-13-12-19(3)16-24(22)28-25(23)31/h7-13,16-17,20H,5-6,14-15,18H2,1-4H3,(H,27,32)(H,28,31).
What are the key properties of 1-[2-(diethylamino)ethyl]-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(1-phenylethyl)thiourea?
1-[2-(diethylamino)ethyl]-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(1-phenylethyl)thiourea has a molecular weight of 450.65 g/mol, XLogP of 4.62, 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-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(1-phenylethyl)thiourea is sourced from PubChem (CID 3172669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).