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

C27H36N4OS — CID 3171409

IUPAC1-benzyl-3-[3-(diethylamino)propyl]-1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea
SMILESCCN(CC)CCCNC(=S)N(Cc1ccccc1)Cc1cc2cc(C)cc(C)c2[nH]c1=O
InChIInChI=1S/C27H36N4OS/c1-5-30(6-2)14-10-13-28-27(33)31(18-22-11-8-7-9-12-22)19-24-17-23-16-20(3)15-21(4)25(23)29-26(24)32/h7-9,11-12,15-17H,5-6,10,13-14,18-19H2,1-4H3,(H,28,33)(H,29,32)
InChIKeyIKRHAEAETADVTO-UHFFFAOYSA-N
MW464.68 g/mol
LogP4.75
Rot. Bonds10

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

1-benzyl-3-[3-(diethylamino)propyl]-1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea (PubChem CID 3171409) has the molecular formula C27H36N4OS and a molecular weight of 464.68 g/mol. Its IUPAC name is 1-benzyl-3-[3-(diethylamino)propyl]-1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea.

Molecular Properties

Compound Name1-benzyl-3-[3-(diethylamino)propyl]-1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea
PubChem CID3171409
Molecular FormulaC27H36N4OS
Molecular Weight464.68 g/mol
Exact Mass464.26
IUPAC Name1-benzyl-3-[3-(diethylamino)propyl]-1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea
SMILESCCN(CC)CCCNC(=S)N(Cc1ccccc1)Cc1cc2cc(C)cc(C)c2[nH]c1=O
InChIInChI=1S/C27H36N4OS/c1-5-30(6-2)14-10-13-28-27(33)31(18-22-11-8-7-9-12-22)19-24-17-23-16-20(3)15-21(4)25(23)29-26(24)32/h7-9,11-12,15-17H,5-6,10,13-14,18-19H2,1-4H3,(H,28,33)(H,29,32)
InChIKeyIKRHAEAETADVTO-UHFFFAOYSA-N
XLogP4.75
TPSA51.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.68
LogP ≤ 54.75
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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-benzyl-3-[3-(diethylamino)propyl]-1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea
CID 3171069
3-[3-(diethylamino)propyl]-1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(furan-2-ylmethyl)thiourea
CID 3171420
3-benzyl-1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-methoxyphenyl)methyl]thiourea
CID 1141128
1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-ethyl-1-[(4-fluorophenyl)methyl]thiourea
CID 1375040
3-[3-(diethylamino)propyl]-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(pyridin-3-ylmethyl)thiourea
CID 3171734
1-(1,3-benzodioxol-5-ylmethyl)-3-[3-(diethylamino)propyl]-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea
CID 3171298
1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methoxyethyl)-1-(pyridin-3-ylmethyl)thiourea
CID 3171433
1-[2-(diethylamino)ethyl]-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-phenylethyl)thiourea
CID 3172670
3-[3-(diethylamino)propyl]-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(thiophen-2-ylmethyl)thiourea
CID 3174024
1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-ethyl-1-(thiophen-2-ylmethyl)thiourea
CID 3173997
3-[3-(dimethylamino)propyl]-1-[(4-fluorophenyl)methyl]-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea
CID 3171334
N-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-N-(2-phenylethyl)propanamide
CID 1453861

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[3-(diethylamino)propyl]-1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea?
The IUPAC name of 1-benzyl-3-[3-(diethylamino)propyl]-1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea (CID 3171409) is 1-benzyl-3-[3-(diethylamino)propyl]-1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea.
What is the SMILES notation for 1-benzyl-3-[3-(diethylamino)propyl]-1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea?
The canonical SMILES for 1-benzyl-3-[3-(diethylamino)propyl]-1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea is CCN(CC)CCCNC(=S)N(Cc1ccccc1)Cc1cc2cc(C)cc(C)c2[nH]c1=O.
What is the InChIKey of 1-benzyl-3-[3-(diethylamino)propyl]-1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea?
The InChIKey is IKRHAEAETADVTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N4OS/c1-5-30(6-2)14-10-13-28-27(33)31(18-22-11-8-7-9-12-22)19-24-17-23-16-20(3)15-21(4)25(23)29-26(24)32/h7-9,11-12,15-17H,5-6,10,13-14,18-19H2,1-4H3,(H,28,33)(H,29,32).
What are the key properties of 1-benzyl-3-[3-(diethylamino)propyl]-1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea?
1-benzyl-3-[3-(diethylamino)propyl]-1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea has a molecular weight of 464.68 g/mol, XLogP of 4.75, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[3-(diethylamino)propyl]-1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea is sourced from PubChem (CID 3171409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).