1-[2-(dimethylamino)ethyl]-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methylphenyl)thiourea

C23H28N4OS — CID 1141821

IUPAC1-[2-(dimethylamino)ethyl]-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methylphenyl)thiourea
SMILESCc1cccc(NC(=S)N(CCN(C)C)Cc2cc3ccc(C)cc3[nH]c2=O)c1
InChIInChI=1S/C23H28N4OS/c1-16-6-5-7-20(12-16)24-23(29)27(11-10-26(3)4)15-19-14-18-9-8-17(2)13-21(18)25-22(19)28/h5-9,12-14H,10-11,15H2,1-4H3,(H,24,29)(H,25,28)
InChIKeyLNLGWNZJBGNLKY-UHFFFAOYSA-N
MW408.57 g/mol
LogP3.91
Rot. Bonds6

About 1-[2-(dimethylamino)ethyl]-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methylphenyl)thiourea

1-[2-(dimethylamino)ethyl]-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methylphenyl)thiourea (PubChem CID 1141821) has the molecular formula C23H28N4OS and a molecular weight of 408.57 g/mol. Its IUPAC name is 1-[2-(dimethylamino)ethyl]-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methylphenyl)thiourea.

Molecular Properties

Compound Name1-[2-(dimethylamino)ethyl]-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methylphenyl)thiourea
PubChem CID1141821
Molecular FormulaC23H28N4OS
Molecular Weight408.57 g/mol
Exact Mass408.20
IUPAC Name1-[2-(dimethylamino)ethyl]-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methylphenyl)thiourea
SMILESCc1cccc(NC(=S)N(CCN(C)C)Cc2cc3ccc(C)cc3[nH]c2=O)c1
InChIInChI=1S/C23H28N4OS/c1-16-6-5-7-20(12-16)24-23(29)27(11-10-26(3)4)15-19-14-18-9-8-17(2)13-21(18)25-22(19)28/h5-9,12-14H,10-11,15H2,1-4H3,(H,24,29)(H,25,28)
InChIKeyLNLGWNZJBGNLKY-UHFFFAOYSA-N
XLogP3.91
TPSA51.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.57
LogP ≤ 53.91
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-(3-chlorophenyl)-1-(2-hydroxyethyl)-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea
CID 3353793
1-[2-(dimethylamino)ethyl]-3-(4-fluorophenyl)-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea
CID 1138234
1-cyclopentyl-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methylphenyl)thiourea
CID 1141810
1-benzyl-3-(3-chlorophenyl)-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea
CID 1140358
1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[2-(dimethylamino)ethyl]-3-phenylthiourea
CID 1150024
1-[2-(diethylamino)ethyl]-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methylphenyl)thiourea
CID 3174125
1-[3-(diethylamino)propyl]-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methylphenyl)thiourea
CID 3185880
1-(3-hydroxypropyl)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methylphenyl)thiourea
CID 3174101
2-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl-[(3-methylphenyl)carbamothioyl]amino]ethyl-dimethylazanium
CID 6970285
1-[2-(dimethylamino)ethyl]-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-phenylthiourea
CID 1138312
1-benzyl-3-(3-methylphenyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]thiourea
CID 1146293

Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)ethyl]-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methylphenyl)thiourea?
The IUPAC name of 1-[2-(dimethylamino)ethyl]-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methylphenyl)thiourea (CID 1141821) is 1-[2-(dimethylamino)ethyl]-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methylphenyl)thiourea.
What is the SMILES notation for 1-[2-(dimethylamino)ethyl]-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methylphenyl)thiourea?
The canonical SMILES for 1-[2-(dimethylamino)ethyl]-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methylphenyl)thiourea is Cc1cccc(NC(=S)N(CCN(C)C)Cc2cc3ccc(C)cc3[nH]c2=O)c1.
What is the InChIKey of 1-[2-(dimethylamino)ethyl]-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methylphenyl)thiourea?
The InChIKey is LNLGWNZJBGNLKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4OS/c1-16-6-5-7-20(12-16)24-23(29)27(11-10-26(3)4)15-19-14-18-9-8-17(2)13-21(18)25-22(19)28/h5-9,12-14H,10-11,15H2,1-4H3,(H,24,29)(H,25,28).
What are the key properties of 1-[2-(dimethylamino)ethyl]-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methylphenyl)thiourea?
1-[2-(dimethylamino)ethyl]-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methylphenyl)thiourea has a molecular weight of 408.57 g/mol, XLogP of 3.91, 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]-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methylphenyl)thiourea is sourced from PubChem (CID 1141821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).