1-[(7-chloro-6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-[3-(dimethylamino)propyl]-1-[(4-fluorophenyl)methyl]thiourea

C24H28ClFN4OS — CID 3170915

IUPAC1-[(7-chloro-6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-[3-(dimethylamino)propyl]-1-[(4-fluorophenyl)methyl]thiourea
SMILESCc1cc2cc(CN(Cc3ccc(F)cc3)C(=S)NCCCN(C)C)c(=O)[nH]c2cc1Cl
InChIInChI=1S/C24H28ClFN4OS/c1-16-11-18-12-19(23(31)28-22(18)13-21(16)25)15-30(14-17-5-7-20(26)8-6-17)24(32)27-9-4-10-29(2)3/h5-8,11-13H,4,9-10,14-15H2,1-3H3,(H,27,32)(H,28,31)
InChIKeyCPIJRMLXCJJVDO-UHFFFAOYSA-N
MW475.03 g/mol
LogP4.46
Rot. Bonds8

About 1-[(7-chloro-6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-[3-(dimethylamino)propyl]-1-[(4-fluorophenyl)methyl]thiourea

1-[(7-chloro-6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-[3-(dimethylamino)propyl]-1-[(4-fluorophenyl)methyl]thiourea (PubChem CID 3170915) has the molecular formula C24H28ClFN4OS and a molecular weight of 475.03 g/mol. Its IUPAC name is 1-[(7-chloro-6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-[3-(dimethylamino)propyl]-1-[(4-fluorophenyl)methyl]thiourea.

Molecular Properties

Compound Name1-[(7-chloro-6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-[3-(dimethylamino)propyl]-1-[(4-fluorophenyl)methyl]thiourea
PubChem CID3170915
Molecular FormulaC24H28ClFN4OS
Molecular Weight475.03 g/mol
Exact Mass474.17
IUPAC Name1-[(7-chloro-6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-[3-(dimethylamino)propyl]-1-[(4-fluorophenyl)methyl]thiourea
SMILESCc1cc2cc(CN(Cc3ccc(F)cc3)C(=S)NCCCN(C)C)c(=O)[nH]c2cc1Cl
InChIInChI=1S/C24H28ClFN4OS/c1-16-11-18-12-19(23(31)28-22(18)13-21(16)25)15-30(14-17-5-7-20(26)8-6-17)24(32)27-9-4-10-29(2)3/h5-8,11-13H,4,9-10,14-15H2,1-3H3,(H,27,32)(H,28,31)
InChIKeyCPIJRMLXCJJVDO-UHFFFAOYSA-N
XLogP4.46
TPSA51.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.03
LogP ≤ 54.46
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

3-[2-(dimethylamino)ethyl]-3-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(4-methylphenyl)thiourea
CID 1166152
1-benzyl-3-[3-(dimethylamino)propyl]-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea
CID 3169207
1-(2-Dimethylamino-ethyl)-1-(6,8-dimethyl-2-oxo-1,2-dihydro-quinolin-3-ylmethyl)-3-p-tolyl-thiourea
CID 3172528
3-[2-(Diethylamino)ethyl]-3-[(6-methyl-2-oxo-1H-quinolin-3-YL)methyl]-1-phenylthiourea
CID 3172617
3-[3-(Dimethylamino)propyl]-3-[(6-methyl-2-oxo-1H-quinolin-3-YL)methyl]-1-(2-phenylethyl)thiourea
CID 3185798
3-(3-chlorophenyl)-1-[3-(diethylamino)propyl]-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea
CID 3185881
1-(2-Dimethylamino-ethyl)-1-(8-methyl-2-oxo-1,2-dihydro-quinolin-3-ylmethyl)-3-p-tolyl-thiourea
CID 1138260
3-[3-(diethylamino)propyl]-1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-fluorophenyl)methyl]thiourea
CID 3170874
1-benzyl-1-[(7-chloro-6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-[3-(diethylamino)propyl]thiourea
CID 3170899
1-Benzyl-1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-YL)methyl]-3-[3-(dimethylamino)propyl]thiourea
CID 3171410
3-(3-Chloro-phenyl)-1-(3-dimethylamino-propyl)-1-(6-methyl-2-oxo-1,2-dihydro-quinolin-3-ylmethyl)-urea
CID 3195115
3-(4-Chloro-phenyl)-1-(3-dimethylamino-propyl)-1-(6-methyl-2-oxo-1,2-dihydro-quinolin-3-ylmethyl)-urea
CID 3195116

Frequently Asked Questions

What is the IUPAC name of 1-[(7-chloro-6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-[3-(dimethylamino)propyl]-1-[(4-fluorophenyl)methyl]thiourea?
The IUPAC name of 1-[(7-chloro-6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-[3-(dimethylamino)propyl]-1-[(4-fluorophenyl)methyl]thiourea (CID 3170915) is 1-[(7-chloro-6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-[3-(dimethylamino)propyl]-1-[(4-fluorophenyl)methyl]thiourea.
What is the SMILES notation for 1-[(7-chloro-6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-[3-(dimethylamino)propyl]-1-[(4-fluorophenyl)methyl]thiourea?
The canonical SMILES for 1-[(7-chloro-6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-[3-(dimethylamino)propyl]-1-[(4-fluorophenyl)methyl]thiourea is Cc1cc2cc(CN(Cc3ccc(F)cc3)C(=S)NCCCN(C)C)c(=O)[nH]c2cc1Cl.
What is the InChIKey of 1-[(7-chloro-6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-[3-(dimethylamino)propyl]-1-[(4-fluorophenyl)methyl]thiourea?
The InChIKey is CPIJRMLXCJJVDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClFN4OS/c1-16-11-18-12-19(23(31)28-22(18)13-21(16)25)15-30(14-17-5-7-20(26)8-6-17)24(32)27-9-4-10-29(2)3/h5-8,11-13H,4,9-10,14-15H2,1-3H3,(H,27,32)(H,28,31).
What are the key properties of 1-[(7-chloro-6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-[3-(dimethylamino)propyl]-1-[(4-fluorophenyl)methyl]thiourea?
1-[(7-chloro-6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-[3-(dimethylamino)propyl]-1-[(4-fluorophenyl)methyl]thiourea has a molecular weight of 475.03 g/mol, XLogP of 4.46, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(7-chloro-6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-[3-(dimethylamino)propyl]-1-[(4-fluorophenyl)methyl]thiourea is sourced from PubChem (CID 3170915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).