1-[2-(diethylamino)ethyl]-3-[3-(dimethylamino)propyl]-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]thiourea

C24H39N5O2S — CID 3174073

IUPAC1-[2-(diethylamino)ethyl]-3-[3-(dimethylamino)propyl]-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]thiourea
SMILESCCOc1ccc2[nH]c(=O)c(CN(CCN(CC)CC)C(=S)NCCCN(C)C)cc2c1
InChIInChI=1S/C24H39N5O2S/c1-6-28(7-2)14-15-29(24(32)25-12-9-13-27(4)5)18-20-16-19-17-21(31-8-3)10-11-22(19)26-23(20)30/h10-11,16-17H,6-9,12-15,18H2,1-5H3,(H,25,32)(H,26,30)
InChIKeyDFPTWBRMOFSDQY-UHFFFAOYSA-N
MW461.68 g/mol
LogP2.90
Rot. Bonds13

About 1-[2-(diethylamino)ethyl]-3-[3-(dimethylamino)propyl]-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]thiourea

1-[2-(diethylamino)ethyl]-3-[3-(dimethylamino)propyl]-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]thiourea (PubChem CID 3174073) has the molecular formula C24H39N5O2S and a molecular weight of 461.68 g/mol. Its IUPAC name is 1-[2-(diethylamino)ethyl]-3-[3-(dimethylamino)propyl]-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]thiourea.

Molecular Properties

Compound Name1-[2-(diethylamino)ethyl]-3-[3-(dimethylamino)propyl]-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]thiourea
PubChem CID3174073
Molecular FormulaC24H39N5O2S
Molecular Weight461.68 g/mol
Exact Mass461.28
IUPAC Name1-[2-(diethylamino)ethyl]-3-[3-(dimethylamino)propyl]-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]thiourea
SMILESCCOc1ccc2[nH]c(=O)c(CN(CCN(CC)CC)C(=S)NCCCN(C)C)cc2c1
InChIInChI=1S/C24H39N5O2S/c1-6-28(7-2)14-15-29(24(32)25-12-9-13-27(4)5)18-20-16-19-17-21(31-8-3)10-11-22(19)26-23(20)30/h10-11,16-17H,6-9,12-15,18H2,1-5H3,(H,25,32)(H,26,30)
InChIKeyDFPTWBRMOFSDQY-UHFFFAOYSA-N
XLogP2.90
TPSA63.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.68
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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]-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methoxypropyl)thiourea
CID 3172592
3-[3-(dimethylamino)propyl]-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-pyrrolidin-1-ylethyl)thiourea
CID 3186408
3-[3-(diethylamino)propyl]-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-fluorophenyl)methyl]thiourea
CID 3172129
3-[3-(diethylamino)propyl]-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-pyrrolidin-1-ylethyl)thiourea
CID 3186407
1-[2-(diethylamino)ethyl]-3-[3-(dimethylamino)propyl]-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]thiourea
CID 3174091
1-[2-(dimethylamino)ethyl]-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-phenylethyl)thiourea
CID 3172604
1-[2-(diethylamino)ethyl]-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methoxyphenyl)thiourea
CID 3174059
3-[3-(diethylamino)propyl]-1-[2-(dimethylamino)ethyl]-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea
CID 3172573
2-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl-(3-methoxypropylcarbamothioyl)amino]ethyl-dimethylazanium
CID 7108820
1-[3-(dimethylamino)propyl]-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(furan-2-ylmethyl)thiourea
CID 3184512
3-butyl-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-methoxyphenyl)methyl]thiourea
CID 3173942
1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(3-hydroxypropyl)-3-(2-methylpropyl)thiourea
CID 3172053

Frequently Asked Questions

What is the IUPAC name of 1-[2-(diethylamino)ethyl]-3-[3-(dimethylamino)propyl]-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]thiourea?
The IUPAC name of 1-[2-(diethylamino)ethyl]-3-[3-(dimethylamino)propyl]-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]thiourea (CID 3174073) is 1-[2-(diethylamino)ethyl]-3-[3-(dimethylamino)propyl]-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]thiourea.
What is the SMILES notation for 1-[2-(diethylamino)ethyl]-3-[3-(dimethylamino)propyl]-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]thiourea?
The canonical SMILES for 1-[2-(diethylamino)ethyl]-3-[3-(dimethylamino)propyl]-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]thiourea is CCOc1ccc2[nH]c(=O)c(CN(CCN(CC)CC)C(=S)NCCCN(C)C)cc2c1.
What is the InChIKey of 1-[2-(diethylamino)ethyl]-3-[3-(dimethylamino)propyl]-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]thiourea?
The InChIKey is DFPTWBRMOFSDQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39N5O2S/c1-6-28(7-2)14-15-29(24(32)25-12-9-13-27(4)5)18-20-16-19-17-21(31-8-3)10-11-22(19)26-23(20)30/h10-11,16-17H,6-9,12-15,18H2,1-5H3,(H,25,32)(H,26,30).
What are the key properties of 1-[2-(diethylamino)ethyl]-3-[3-(dimethylamino)propyl]-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]thiourea?
1-[2-(diethylamino)ethyl]-3-[3-(dimethylamino)propyl]-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]thiourea has a molecular weight of 461.68 g/mol, XLogP of 2.90, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(diethylamino)ethyl]-3-[3-(dimethylamino)propyl]-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]thiourea is sourced from PubChem (CID 3174073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).