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

C24H30N4OS — CID 3169207

IUPAC1-benzyl-3-[3-(dimethylamino)propyl]-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea
SMILESCc1ccc2[nH]c(=O)c(CN(Cc3ccccc3)C(=S)NCCCN(C)C)cc2c1
InChIInChI=1S/C24H30N4OS/c1-18-10-11-22-20(14-18)15-21(23(29)26-22)17-28(16-19-8-5-4-6-9-19)24(30)25-12-7-13-27(2)3/h4-6,8-11,14-15H,7,12-13,16-17H2,1-3H3,(H,25,30)(H,26,29)
InChIKeyGUNMPHGAHXABHH-UHFFFAOYSA-N
MW422.60 g/mol
LogP3.66
Rot. Bonds8

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

1-benzyl-3-[3-(dimethylamino)propyl]-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea (PubChem CID 3169207) has the molecular formula C24H30N4OS and a molecular weight of 422.60 g/mol. Its IUPAC name is 1-benzyl-3-[3-(dimethylamino)propyl]-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea.

Molecular Properties

Compound Name1-benzyl-3-[3-(dimethylamino)propyl]-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea
PubChem CID3169207
Molecular FormulaC24H30N4OS
Molecular Weight422.60 g/mol
Exact Mass422.21
IUPAC Name1-benzyl-3-[3-(dimethylamino)propyl]-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea
SMILESCc1ccc2[nH]c(=O)c(CN(Cc3ccccc3)C(=S)NCCCN(C)C)cc2c1
InChIInChI=1S/C24H30N4OS/c1-18-10-11-22-20(14-18)15-21(23(29)26-22)17-28(16-19-8-5-4-6-9-19)24(30)25-12-7-13-27(2)3/h4-6,8-11,14-15H,7,12-13,16-17H2,1-3H3,(H,25,30)(H,26,29)
InChIKeyGUNMPHGAHXABHH-UHFFFAOYSA-N
XLogP3.66
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 ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[3-(dimethylamino)propyl]-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea?
The IUPAC name of 1-benzyl-3-[3-(dimethylamino)propyl]-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea (CID 3169207) is 1-benzyl-3-[3-(dimethylamino)propyl]-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea.
What is the SMILES notation for 1-benzyl-3-[3-(dimethylamino)propyl]-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea?
The canonical SMILES for 1-benzyl-3-[3-(dimethylamino)propyl]-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea is Cc1ccc2[nH]c(=O)c(CN(Cc3ccccc3)C(=S)NCCCN(C)C)cc2c1.
What is the InChIKey of 1-benzyl-3-[3-(dimethylamino)propyl]-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea?
The InChIKey is GUNMPHGAHXABHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4OS/c1-18-10-11-22-20(14-18)15-21(23(29)26-22)17-28(16-19-8-5-4-6-9-19)24(30)25-12-7-13-27(2)3/h4-6,8-11,14-15H,7,12-13,16-17H2,1-3H3,(H,25,30)(H,26,29).
What are the key properties of 1-benzyl-3-[3-(dimethylamino)propyl]-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea?
1-benzyl-3-[3-(dimethylamino)propyl]-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea has a molecular weight of 422.60 g/mol, XLogP of 3.66, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[3-(dimethylamino)propyl]-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea is sourced from PubChem (CID 3169207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).