3-[3-(dimethylamino)propyl]-1-[(4-fluorophenyl)methyl]-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea

C24H29FN4OS — CID 3171334

IUPAC3-[3-(dimethylamino)propyl]-1-[(4-fluorophenyl)methyl]-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea
SMILESCc1cccc2cc(CN(Cc3ccc(F)cc3)C(=S)NCCCN(C)C)c(=O)[nH]c12
InChIInChI=1S/C24H29FN4OS/c1-17-6-4-7-19-14-20(23(30)27-22(17)19)16-29(15-18-8-10-21(25)11-9-18)24(31)26-12-5-13-28(2)3/h4,6-11,14H,5,12-13,15-16H2,1-3H3,(H,26,31)(H,27,30)
InChIKeyIJGDETHCQKUTIW-UHFFFAOYSA-N
MW440.59 g/mol
LogP3.80
Rot. Bonds8

About 3-[3-(dimethylamino)propyl]-1-[(4-fluorophenyl)methyl]-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea

3-[3-(dimethylamino)propyl]-1-[(4-fluorophenyl)methyl]-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea (PubChem CID 3171334) has the molecular formula C24H29FN4OS and a molecular weight of 440.59 g/mol. Its IUPAC name is 3-[3-(dimethylamino)propyl]-1-[(4-fluorophenyl)methyl]-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea.

Molecular Properties

Compound Name3-[3-(dimethylamino)propyl]-1-[(4-fluorophenyl)methyl]-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea
PubChem CID3171334
Molecular FormulaC24H29FN4OS
Molecular Weight440.59 g/mol
Exact Mass440.20
IUPAC Name3-[3-(dimethylamino)propyl]-1-[(4-fluorophenyl)methyl]-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea
SMILESCc1cccc2cc(CN(Cc3ccc(F)cc3)C(=S)NCCCN(C)C)c(=O)[nH]c12
InChIInChI=1S/C24H29FN4OS/c1-17-6-4-7-19-14-20(23(30)27-22(17)19)16-29(15-18-8-10-21(25)11-9-18)24(31)26-12-5-13-28(2)3/h4,6-11,14H,5,12-13,15-16H2,1-3H3,(H,26,31)(H,27,30)
InChIKeyIJGDETHCQKUTIW-UHFFFAOYSA-N
XLogP3.80
TPSA51.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.59
LogP ≤ 53.80
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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Related Compounds

1-[2-(dimethylamino)ethyl]-3-[3-(dimethylamino)propyl]-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea
CID 3172503
1-cyclopentyl-3-[3-(dimethylamino)propyl]-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea
CID 3169907
1-[(4-fluorophenyl)methyl]-3-(2-methoxyphenyl)-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea
CID 1134277
1-[2-(dimethylamino)ethyl]-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methylpropyl)thiourea
CID 3172494
1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-fluorophenyl)methyl]-3-(3-methoxypropyl)thiourea
CID 3171834
1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-ethyl-1-[(4-fluorophenyl)methyl]thiourea
CID 1375040
1-benzyl-3-[3-(diethylamino)propyl]-1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea
CID 3171069
1-benzyl-3-[3-(diethylamino)propyl]-1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea
CID 3171409
1-benzyl-3-[3-(dimethylamino)propyl]-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea
CID 3175582
3-[3-(dimethylamino)propyl]-1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-methoxyphenyl)methyl]thiourea
CID 3173869
3-[3-(diethylamino)propyl]-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(oxolan-2-ylmethyl)thiourea
CID 5160213
3-benzyl-1-[2-(dimethylamino)ethyl]-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]urea
CID 3194351

Frequently Asked Questions

What is the IUPAC name of 3-[3-(dimethylamino)propyl]-1-[(4-fluorophenyl)methyl]-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea?
The IUPAC name of 3-[3-(dimethylamino)propyl]-1-[(4-fluorophenyl)methyl]-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea (CID 3171334) is 3-[3-(dimethylamino)propyl]-1-[(4-fluorophenyl)methyl]-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea.
What is the SMILES notation for 3-[3-(dimethylamino)propyl]-1-[(4-fluorophenyl)methyl]-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea?
The canonical SMILES for 3-[3-(dimethylamino)propyl]-1-[(4-fluorophenyl)methyl]-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea is Cc1cccc2cc(CN(Cc3ccc(F)cc3)C(=S)NCCCN(C)C)c(=O)[nH]c12.
What is the InChIKey of 3-[3-(dimethylamino)propyl]-1-[(4-fluorophenyl)methyl]-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea?
The InChIKey is IJGDETHCQKUTIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FN4OS/c1-17-6-4-7-19-14-20(23(30)27-22(17)19)16-29(15-18-8-10-21(25)11-9-18)24(31)26-12-5-13-28(2)3/h4,6-11,14H,5,12-13,15-16H2,1-3H3,(H,26,31)(H,27,30).
What are the key properties of 3-[3-(dimethylamino)propyl]-1-[(4-fluorophenyl)methyl]-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea?
3-[3-(dimethylamino)propyl]-1-[(4-fluorophenyl)methyl]-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea has a molecular weight of 440.59 g/mol, XLogP of 3.80, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(dimethylamino)propyl]-1-[(4-fluorophenyl)methyl]-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea is sourced from PubChem (CID 3171334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).