3-[3-(diethylamino)propyl]-1-[2-(dimethylamino)ethyl]-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea

C24H39N5OS — CID 3172573

IUPAC3-[3-(diethylamino)propyl]-1-[2-(dimethylamino)ethyl]-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea
SMILESCCN(CC)CCCNC(=S)N(CCN(C)C)Cc1cc2cc(C)c(C)cc2[nH]c1=O
InChIInChI=1S/C24H39N5OS/c1-7-28(8-2)11-9-10-25-24(31)29(13-12-27(5)6)17-21-16-20-14-18(3)19(4)15-22(20)26-23(21)30/h14-16H,7-13,17H2,1-6H3,(H,25,31)(H,26,30)
InChIKeyCXULMYYJSJUGHQ-UHFFFAOYSA-N
MW445.68 g/mol
LogP3.11
Rot. Bonds11

About 3-[3-(diethylamino)propyl]-1-[2-(dimethylamino)ethyl]-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea

3-[3-(diethylamino)propyl]-1-[2-(dimethylamino)ethyl]-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea (PubChem CID 3172573) has the molecular formula C24H39N5OS and a molecular weight of 445.68 g/mol. Its IUPAC name is 3-[3-(diethylamino)propyl]-1-[2-(dimethylamino)ethyl]-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea.

Molecular Properties

Compound Name3-[3-(diethylamino)propyl]-1-[2-(dimethylamino)ethyl]-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea
PubChem CID3172573
Molecular FormulaC24H39N5OS
Molecular Weight445.68 g/mol
Exact Mass445.29
IUPAC Name3-[3-(diethylamino)propyl]-1-[2-(dimethylamino)ethyl]-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea
SMILESCCN(CC)CCCNC(=S)N(CCN(C)C)Cc1cc2cc(C)c(C)cc2[nH]c1=O
InChIInChI=1S/C24H39N5OS/c1-7-28(8-2)11-9-10-25-24(31)29(13-12-27(5)6)17-21-16-20-14-18(3)19(4)15-22(20)26-23(21)30/h14-16H,7-13,17H2,1-6H3,(H,25,31)(H,26,30)
InChIKeyCXULMYYJSJUGHQ-UHFFFAOYSA-N
XLogP3.11
TPSA54.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.68
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-ethylthiourea
CID 3172564
3-[3-(diethylamino)propyl]-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(thiophen-2-ylmethyl)thiourea
CID 3174024
1-[2-(dimethylamino)ethyl]-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-methylthiourea
CID 3172563
1-[2-(diethylamino)ethyl]-3-[3-(dimethylamino)propyl]-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]thiourea
CID 3174091
1-[2-(diethylamino)ethyl]-3-[3-(dimethylamino)propyl]-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]thiourea
CID 3174073
1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(3-hydroxypropyl)-3-(3-methoxypropyl)thiourea
CID 3171900
1-[2-(dimethylamino)ethyl]-3-[3-(dimethylamino)propyl]-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]thiourea
CID 3172616
1-[2-(dimethylamino)ethyl]-3-[3-(dimethylamino)propyl]-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea
CID 3172503
1-[2-(diethylamino)ethyl]-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 40593412
1-[2-(diethylamino)ethyl]-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(oxolan-2-ylmethyl)thiourea
CID 3172790
1-[2-(dimethylamino)ethyl]-3-(3-methoxypropyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea
CID 4187521
3-[3-(diethylamino)propyl]-1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(thiophen-2-ylmethyl)thiourea
CID 3177207

Frequently Asked Questions

What is the IUPAC name of 3-[3-(diethylamino)propyl]-1-[2-(dimethylamino)ethyl]-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea?
The IUPAC name of 3-[3-(diethylamino)propyl]-1-[2-(dimethylamino)ethyl]-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea (CID 3172573) is 3-[3-(diethylamino)propyl]-1-[2-(dimethylamino)ethyl]-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea.
What is the SMILES notation for 3-[3-(diethylamino)propyl]-1-[2-(dimethylamino)ethyl]-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea?
The canonical SMILES for 3-[3-(diethylamino)propyl]-1-[2-(dimethylamino)ethyl]-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea is CCN(CC)CCCNC(=S)N(CCN(C)C)Cc1cc2cc(C)c(C)cc2[nH]c1=O.
What is the InChIKey of 3-[3-(diethylamino)propyl]-1-[2-(dimethylamino)ethyl]-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea?
The InChIKey is CXULMYYJSJUGHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39N5OS/c1-7-28(8-2)11-9-10-25-24(31)29(13-12-27(5)6)17-21-16-20-14-18(3)19(4)15-22(20)26-23(21)30/h14-16H,7-13,17H2,1-6H3,(H,25,31)(H,26,30).
What are the key properties of 3-[3-(diethylamino)propyl]-1-[2-(dimethylamino)ethyl]-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea?
3-[3-(diethylamino)propyl]-1-[2-(dimethylamino)ethyl]-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea has a molecular weight of 445.68 g/mol, XLogP of 3.11, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(diethylamino)propyl]-1-[2-(dimethylamino)ethyl]-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea is sourced from PubChem (CID 3172573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).