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

C22H25FN4OS — CID 1138234

IUPAC1-[2-(dimethylamino)ethyl]-3-(4-fluorophenyl)-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea
SMILESCc1ccc2[nH]c(=O)c(CN(CCN(C)C)C(=S)Nc3ccc(F)cc3)cc2c1
InChIInChI=1S/C22H25FN4OS/c1-15-4-9-20-16(12-15)13-17(21(28)25-20)14-27(11-10-26(2)3)22(29)24-19-7-5-18(23)6-8-19/h4-9,12-13H,10-11,14H2,1-3H3,(H,24,29)(H,25,28)
InChIKeyHXLKKNIHLFHBRA-UHFFFAOYSA-N
MW412.53 g/mol
LogP3.74
Rot. Bonds6

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

1-[2-(dimethylamino)ethyl]-3-(4-fluorophenyl)-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea (PubChem CID 1138234) has the molecular formula C22H25FN4OS and a molecular weight of 412.53 g/mol. Its IUPAC name is 1-[2-(dimethylamino)ethyl]-3-(4-fluorophenyl)-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea.

Molecular Properties

Compound Name1-[2-(dimethylamino)ethyl]-3-(4-fluorophenyl)-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea
PubChem CID1138234
Molecular FormulaC22H25FN4OS
Molecular Weight412.53 g/mol
Exact Mass412.17
IUPAC Name1-[2-(dimethylamino)ethyl]-3-(4-fluorophenyl)-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea
SMILESCc1ccc2[nH]c(=O)c(CN(CCN(C)C)C(=S)Nc3ccc(F)cc3)cc2c1
InChIInChI=1S/C22H25FN4OS/c1-15-4-9-20-16(12-15)13-17(21(28)25-20)14-27(11-10-26(2)3)22(29)24-19-7-5-18(23)6-8-19/h4-9,12-13H,10-11,14H2,1-3H3,(H,24,29)(H,25,28)
InChIKeyHXLKKNIHLFHBRA-UHFFFAOYSA-N
XLogP3.74
TPSA51.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.53
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(dimethylamino)ethyl]-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methylphenyl)thiourea
CID 1166152
3-(4-fluorophenyl)-1-(2-hydroxyethyl)-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea
CID 1133612
1-[2-(dimethylamino)ethyl]-3-(4-fluorophenyl)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]thiourea
CID 1138315
1-[(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea
CID 1134226
1-[2-(dimethylamino)ethyl]-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methylphenyl)thiourea
CID 1141821
1-(1,3-benzodioxol-5-ylmethyl)-3-(4-fluorophenyl)-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea
CID 1134032
3-(4-fluorophenyl)-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(oxolan-2-ylmethyl)thiourea
CID 3171179
1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluorophenyl)-1-(2-hydroxyethyl)thiourea
CID 1133613
3-(4-ethoxyphenyl)-1-(2-hydroxyethyl)-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea
CID 1176883
1-[2-(dimethylamino)ethyl]-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-phenylthiourea
CID 1138312
1-[(4-fluorophenyl)methyl]-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methylphenyl)thiourea
CID 1137939
3-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea
CID 1140960

Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)ethyl]-3-(4-fluorophenyl)-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea?
The IUPAC name of 1-[2-(dimethylamino)ethyl]-3-(4-fluorophenyl)-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea (CID 1138234) is 1-[2-(dimethylamino)ethyl]-3-(4-fluorophenyl)-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea.
What is the SMILES notation for 1-[2-(dimethylamino)ethyl]-3-(4-fluorophenyl)-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea?
The canonical SMILES for 1-[2-(dimethylamino)ethyl]-3-(4-fluorophenyl)-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea is Cc1ccc2[nH]c(=O)c(CN(CCN(C)C)C(=S)Nc3ccc(F)cc3)cc2c1.
What is the InChIKey of 1-[2-(dimethylamino)ethyl]-3-(4-fluorophenyl)-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea?
The InChIKey is HXLKKNIHLFHBRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN4OS/c1-15-4-9-20-16(12-15)13-17(21(28)25-20)14-27(11-10-26(2)3)22(29)24-19-7-5-18(23)6-8-19/h4-9,12-13H,10-11,14H2,1-3H3,(H,24,29)(H,25,28).
What are the key properties of 1-[2-(dimethylamino)ethyl]-3-(4-fluorophenyl)-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea?
1-[2-(dimethylamino)ethyl]-3-(4-fluorophenyl)-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea has a molecular weight of 412.53 g/mol, XLogP of 3.74, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)ethyl]-3-(4-fluorophenyl)-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea is sourced from PubChem (CID 1138234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).