1-[3-(dimethylamino)propyl]-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-phenylethyl)thiourea

C25H32N4OS — CID 3185798

IUPAC1-[3-(dimethylamino)propyl]-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-phenylethyl)thiourea
SMILESCc1ccc2[nH]c(=O)c(CN(CCCN(C)C)C(=S)NCCc3ccccc3)cc2c1
InChIInChI=1S/C25H32N4OS/c1-19-10-11-23-21(16-19)17-22(24(30)27-23)18-29(15-7-14-28(2)3)25(31)26-13-12-20-8-5-4-6-9-20/h4-6,8-11,16-17H,7,12-15,18H2,1-3H3,(H,26,31)(H,27,30)
InChIKeyQWKNZOOQCBSJMP-UHFFFAOYSA-N
MW436.63 g/mol
LogP3.71
Rot. Bonds9

About 1-[3-(dimethylamino)propyl]-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-phenylethyl)thiourea

1-[3-(dimethylamino)propyl]-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-phenylethyl)thiourea (PubChem CID 3185798) has the molecular formula C25H32N4OS and a molecular weight of 436.63 g/mol. Its IUPAC name is 1-[3-(dimethylamino)propyl]-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-phenylethyl)thiourea.

Molecular Properties

Compound Name1-[3-(dimethylamino)propyl]-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-phenylethyl)thiourea
PubChem CID3185798
Molecular FormulaC25H32N4OS
Molecular Weight436.63 g/mol
Exact Mass436.23
IUPAC Name1-[3-(dimethylamino)propyl]-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-phenylethyl)thiourea
SMILESCc1ccc2[nH]c(=O)c(CN(CCCN(C)C)C(=S)NCCc3ccccc3)cc2c1
InChIInChI=1S/C25H32N4OS/c1-19-10-11-23-21(16-19)17-22(24(30)27-23)18-29(15-7-14-28(2)3)25(31)26-13-12-20-8-5-4-6-9-20/h4-6,8-11,16-17H,7,12-15,18H2,1-3H3,(H,26,31)(H,27,30)
InChIKeyQWKNZOOQCBSJMP-UHFFFAOYSA-N
XLogP3.71
TPSA51.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.63
LogP ≤ 53.71
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-[3-(dimethylamino)propyl]-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-phenylethyl)thiourea?
The IUPAC name of 1-[3-(dimethylamino)propyl]-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-phenylethyl)thiourea (CID 3185798) is 1-[3-(dimethylamino)propyl]-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-phenylethyl)thiourea.
What is the SMILES notation for 1-[3-(dimethylamino)propyl]-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-phenylethyl)thiourea?
The canonical SMILES for 1-[3-(dimethylamino)propyl]-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-phenylethyl)thiourea is Cc1ccc2[nH]c(=O)c(CN(CCCN(C)C)C(=S)NCCc3ccccc3)cc2c1.
What is the InChIKey of 1-[3-(dimethylamino)propyl]-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-phenylethyl)thiourea?
The InChIKey is QWKNZOOQCBSJMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4OS/c1-19-10-11-23-21(16-19)17-22(24(30)27-23)18-29(15-7-14-28(2)3)25(31)26-13-12-20-8-5-4-6-9-20/h4-6,8-11,16-17H,7,12-15,18H2,1-3H3,(H,26,31)(H,27,30).
What are the key properties of 1-[3-(dimethylamino)propyl]-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-phenylethyl)thiourea?
1-[3-(dimethylamino)propyl]-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-phenylethyl)thiourea has a molecular weight of 436.63 g/mol, XLogP of 3.71, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(dimethylamino)propyl]-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-phenylethyl)thiourea is sourced from PubChem (CID 3185798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).