1-[2-(diethylamino)ethyl]-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-phenylthiourea

C24H30N4OS — CID 3172617

IUPAC1-[2-(diethylamino)ethyl]-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-phenylthiourea
SMILESCCN(CC)CCN(Cc1cc2cc(C)ccc2[nH]c1=O)C(=S)Nc1ccccc1
InChIInChI=1S/C24H30N4OS/c1-4-27(5-2)13-14-28(24(30)25-21-9-7-6-8-10-21)17-20-16-19-15-18(3)11-12-22(19)26-23(20)29/h6-12,15-16H,4-5,13-14,17H2,1-3H3,(H,25,30)(H,26,29)
InChIKeyKHMUQQNXLCTWRC-UHFFFAOYSA-N
MW422.60 g/mol
LogP4.38
Rot. Bonds8

About 1-[2-(diethylamino)ethyl]-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-phenylthiourea

1-[2-(diethylamino)ethyl]-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-phenylthiourea (PubChem CID 3172617) has the molecular formula C24H30N4OS and a molecular weight of 422.60 g/mol. Its IUPAC name is 1-[2-(diethylamino)ethyl]-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-phenylthiourea.

Molecular Properties

Compound Name1-[2-(diethylamino)ethyl]-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-phenylthiourea
PubChem CID3172617
Molecular FormulaC24H30N4OS
Molecular Weight422.60 g/mol
Exact Mass422.21
IUPAC Name1-[2-(diethylamino)ethyl]-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-phenylthiourea
SMILESCCN(CC)CCN(Cc1cc2cc(C)ccc2[nH]c1=O)C(=S)Nc1ccccc1
InChIInChI=1S/C24H30N4OS/c1-4-27(5-2)13-14-28(24(30)25-21-9-7-6-8-10-21)17-20-16-19-15-18(3)11-12-22(19)26-23(20)29/h6-12,15-16H,4-5,13-14,17H2,1-3H3,(H,25,30)(H,26,29)
InChIKeyKHMUQQNXLCTWRC-UHFFFAOYSA-N
XLogP4.38
TPSA51.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.60
LogP ≤ 54.38
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-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-phenylthiourea?
The IUPAC name of 1-[2-(diethylamino)ethyl]-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-phenylthiourea (CID 3172617) is 1-[2-(diethylamino)ethyl]-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-phenylthiourea.
What is the SMILES notation for 1-[2-(diethylamino)ethyl]-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-phenylthiourea?
The canonical SMILES for 1-[2-(diethylamino)ethyl]-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-phenylthiourea is CCN(CC)CCN(Cc1cc2cc(C)ccc2[nH]c1=O)C(=S)Nc1ccccc1.
What is the InChIKey of 1-[2-(diethylamino)ethyl]-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-phenylthiourea?
The InChIKey is KHMUQQNXLCTWRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4OS/c1-4-27(5-2)13-14-28(24(30)25-21-9-7-6-8-10-21)17-20-16-19-15-18(3)11-12-22(19)26-23(20)29/h6-12,15-16H,4-5,13-14,17H2,1-3H3,(H,25,30)(H,26,29).
What are the key properties of 1-[2-(diethylamino)ethyl]-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-phenylthiourea?
1-[2-(diethylamino)ethyl]-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-phenylthiourea has a molecular weight of 422.60 g/mol, XLogP of 4.38, 8 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-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-phenylthiourea is sourced from PubChem (CID 3172617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).