1-[2-(dimethylamino)ethyl]-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-phenylthiourea

C22H26N4OS — CID 1138250

IUPAC1-[2-(dimethylamino)ethyl]-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-phenylthiourea
SMILESCc1ccc2cc(CN(CCN(C)C)C(=S)Nc3ccccc3)c(=O)[nH]c2c1
InChIInChI=1S/C22H26N4OS/c1-16-9-10-17-14-18(21(27)24-20(17)13-16)15-26(12-11-25(2)3)22(28)23-19-7-5-4-6-8-19/h4-10,13-14H,11-12,15H2,1-3H3,(H,23,28)(H,24,27)
InChIKeyLNPGJVZOEFYWPC-UHFFFAOYSA-N
MW394.54 g/mol
LogP3.60
Rot. Bonds6

About 1-[2-(dimethylamino)ethyl]-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-phenylthiourea

1-[2-(dimethylamino)ethyl]-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-phenylthiourea (PubChem CID 1138250) has the molecular formula C22H26N4OS and a molecular weight of 394.54 g/mol. Its IUPAC name is 1-[2-(dimethylamino)ethyl]-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-phenylthiourea.

Molecular Properties

Compound Name1-[2-(dimethylamino)ethyl]-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-phenylthiourea
PubChem CID1138250
Molecular FormulaC22H26N4OS
Molecular Weight394.54 g/mol
Exact Mass394.18
IUPAC Name1-[2-(dimethylamino)ethyl]-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-phenylthiourea
SMILESCc1ccc2cc(CN(CCN(C)C)C(=S)Nc3ccccc3)c(=O)[nH]c2c1
InChIInChI=1S/C22H26N4OS/c1-16-9-10-17-14-18(21(27)24-20(17)13-16)15-26(12-11-25(2)3)22(28)23-19-7-5-4-6-8-19/h4-10,13-14H,11-12,15H2,1-3H3,(H,23,28)(H,24,27)
InChIKeyLNPGJVZOEFYWPC-UHFFFAOYSA-N
XLogP3.60
TPSA51.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.54
LogP ≤ 53.60
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-(dimethylamino)ethyl]-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-phenylthiourea?
The IUPAC name of 1-[2-(dimethylamino)ethyl]-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-phenylthiourea (CID 1138250) is 1-[2-(dimethylamino)ethyl]-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-phenylthiourea.
What is the SMILES notation for 1-[2-(dimethylamino)ethyl]-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-phenylthiourea?
The canonical SMILES for 1-[2-(dimethylamino)ethyl]-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-phenylthiourea is Cc1ccc2cc(CN(CCN(C)C)C(=S)Nc3ccccc3)c(=O)[nH]c2c1.
What is the InChIKey of 1-[2-(dimethylamino)ethyl]-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-phenylthiourea?
The InChIKey is LNPGJVZOEFYWPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4OS/c1-16-9-10-17-14-18(21(27)24-20(17)13-16)15-26(12-11-25(2)3)22(28)23-19-7-5-4-6-8-19/h4-10,13-14H,11-12,15H2,1-3H3,(H,23,28)(H,24,27).
What are the key properties of 1-[2-(dimethylamino)ethyl]-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-phenylthiourea?
1-[2-(dimethylamino)ethyl]-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-phenylthiourea has a molecular weight of 394.54 g/mol, XLogP of 3.60, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)ethyl]-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-phenylthiourea is sourced from PubChem (CID 1138250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).