1-benzyl-3-[3-(dimethylamino)propyl]-1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea

C25H32N4OS — CID 3171410

IUPAC1-benzyl-3-[3-(dimethylamino)propyl]-1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea
SMILESCc1cc(C)c2[nH]c(=O)c(CN(Cc3ccccc3)C(=S)NCCCN(C)C)cc2c1
InChIInChI=1S/C25H32N4OS/c1-18-13-19(2)23-21(14-18)15-22(24(30)27-23)17-29(16-20-9-6-5-7-10-20)25(31)26-11-8-12-28(3)4/h5-7,9-10,13-15H,8,11-12,16-17H2,1-4H3,(H,26,31)(H,27,30)
InChIKeyJIIQJNQHBXVAEP-UHFFFAOYSA-N
MW436.63 g/mol
LogP3.97
Rot. Bonds8

About 1-benzyl-3-[3-(dimethylamino)propyl]-1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea

1-benzyl-3-[3-(dimethylamino)propyl]-1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea (PubChem CID 3171410) has the molecular formula C25H32N4OS and a molecular weight of 436.63 g/mol. Its IUPAC name is 1-benzyl-3-[3-(dimethylamino)propyl]-1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea.

Molecular Properties

Compound Name1-benzyl-3-[3-(dimethylamino)propyl]-1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea
PubChem CID3171410
Molecular FormulaC25H32N4OS
Molecular Weight436.63 g/mol
Exact Mass436.23
IUPAC Name1-benzyl-3-[3-(dimethylamino)propyl]-1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea
SMILESCc1cc(C)c2[nH]c(=O)c(CN(Cc3ccccc3)C(=S)NCCCN(C)C)cc2c1
InChIInChI=1S/C25H32N4OS/c1-18-13-19(2)23-21(14-18)15-22(24(30)27-23)17-29(16-20-9-6-5-7-10-20)25(31)26-11-8-12-28(3)4/h5-7,9-10,13-15H,8,11-12,16-17H2,1-4H3,(H,26,31)(H,27,30)
InChIKeyJIIQJNQHBXVAEP-UHFFFAOYSA-N
XLogP3.97
TPSA51.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.63
LogP ≤ 53.97
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-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea?
The IUPAC name of 1-benzyl-3-[3-(dimethylamino)propyl]-1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea (CID 3171410) is 1-benzyl-3-[3-(dimethylamino)propyl]-1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea.
What is the SMILES notation for 1-benzyl-3-[3-(dimethylamino)propyl]-1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea?
The canonical SMILES for 1-benzyl-3-[3-(dimethylamino)propyl]-1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea is Cc1cc(C)c2[nH]c(=O)c(CN(Cc3ccccc3)C(=S)NCCCN(C)C)cc2c1.
What is the InChIKey of 1-benzyl-3-[3-(dimethylamino)propyl]-1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea?
The InChIKey is JIIQJNQHBXVAEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4OS/c1-18-13-19(2)23-21(14-18)15-22(24(30)27-23)17-29(16-20-9-6-5-7-10-20)25(31)26-11-8-12-28(3)4/h5-7,9-10,13-15H,8,11-12,16-17H2,1-4H3,(H,26,31)(H,27,30).
What are the key properties of 1-benzyl-3-[3-(dimethylamino)propyl]-1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea?
1-benzyl-3-[3-(dimethylamino)propyl]-1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea has a molecular weight of 436.63 g/mol, XLogP of 3.97, 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-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea is sourced from PubChem (CID 3171410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).