1-[2-(dimethylamino)ethyl]-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-phenylthiourea

C22H26N4O2S — CID 1138312

IUPAC1-[2-(dimethylamino)ethyl]-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-phenylthiourea
SMILESCOc1ccc2[nH]c(=O)c(CN(CCN(C)C)C(=S)Nc3ccccc3)cc2c1
InChIInChI=1S/C22H26N4O2S/c1-25(2)11-12-26(22(29)23-18-7-5-4-6-8-18)15-17-13-16-14-19(28-3)9-10-20(16)24-21(17)27/h4-10,13-14H,11-12,15H2,1-3H3,(H,23,29)(H,24,27)
InChIKeyHTVYVCIGXBXPOF-UHFFFAOYSA-N
MW410.54 g/mol
LogP3.30
Rot. Bonds7

About 1-[2-(dimethylamino)ethyl]-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-phenylthiourea

1-[2-(dimethylamino)ethyl]-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-phenylthiourea (PubChem CID 1138312) has the molecular formula C22H26N4O2S and a molecular weight of 410.54 g/mol. Its IUPAC name is 1-[2-(dimethylamino)ethyl]-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-phenylthiourea.

Molecular Properties

Compound Name1-[2-(dimethylamino)ethyl]-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-phenylthiourea
PubChem CID1138312
Molecular FormulaC22H26N4O2S
Molecular Weight410.54 g/mol
Exact Mass410.18
IUPAC Name1-[2-(dimethylamino)ethyl]-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-phenylthiourea
SMILESCOc1ccc2[nH]c(=O)c(CN(CCN(C)C)C(=S)Nc3ccccc3)cc2c1
InChIInChI=1S/C22H26N4O2S/c1-25(2)11-12-26(22(29)23-18-7-5-4-6-8-18)15-17-13-16-14-19(28-3)9-10-20(16)24-21(17)27/h4-10,13-14H,11-12,15H2,1-3H3,(H,23,29)(H,24,27)
InChIKeyHTVYVCIGXBXPOF-UHFFFAOYSA-N
XLogP3.30
TPSA60.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.54
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(dimethylamino)ethyl]-3-(4-fluorophenyl)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]thiourea
CID 1138315
1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[2-(dimethylamino)ethyl]-3-phenylthiourea
CID 1150024
1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[3-(dimethylamino)propyl]-3-phenylthiourea
CID 3177257
1-[2-(diethylamino)ethyl]-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methylphenyl)thiourea
CID 3174125
1-[2-(dimethylamino)ethyl]-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methylphenyl)thiourea
CID 1166152
1-(3-hydroxypropyl)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methylphenyl)thiourea
CID 3174101
1-[2-(dimethylamino)ethyl]-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methoxyphenyl)urea
CID 3194715
1-[2-(diethylamino)ethyl]-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methoxyphenyl)thiourea
CID 3174059
1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-hydroxyethyl)-3-(4-methoxyphenyl)thiourea
CID 1137300
1-[3-(dimethylamino)propyl]-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methoxyphenyl)urea
CID 655825
3-(4-fluorophenyl)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-methoxyphenyl)methyl]thiourea
CID 3173921
methyl 2-[[2-(dimethylamino)ethyl-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]carbamothioyl]amino]benzoate
CID 1142115

Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)ethyl]-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-phenylthiourea?
The IUPAC name of 1-[2-(dimethylamino)ethyl]-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-phenylthiourea (CID 1138312) is 1-[2-(dimethylamino)ethyl]-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-phenylthiourea.
What is the SMILES notation for 1-[2-(dimethylamino)ethyl]-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-phenylthiourea?
The canonical SMILES for 1-[2-(dimethylamino)ethyl]-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-phenylthiourea is COc1ccc2[nH]c(=O)c(CN(CCN(C)C)C(=S)Nc3ccccc3)cc2c1.
What is the InChIKey of 1-[2-(dimethylamino)ethyl]-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-phenylthiourea?
The InChIKey is HTVYVCIGXBXPOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O2S/c1-25(2)11-12-26(22(29)23-18-7-5-4-6-8-18)15-17-13-16-14-19(28-3)9-10-20(16)24-21(17)27/h4-10,13-14H,11-12,15H2,1-3H3,(H,23,29)(H,24,27).
What are the key properties of 1-[2-(dimethylamino)ethyl]-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-phenylthiourea?
1-[2-(dimethylamino)ethyl]-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-phenylthiourea has a molecular weight of 410.54 g/mol, XLogP of 3.30, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)ethyl]-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-phenylthiourea is sourced from PubChem (CID 1138312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).