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

C25H34N4OS2 — CID 3174024

IUPAC3-[3-(diethylamino)propyl]-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(thiophen-2-ylmethyl)thiourea
SMILESCCN(CC)CCCNC(=S)N(Cc1cccs1)Cc1cc2cc(C)c(C)cc2[nH]c1=O
InChIInChI=1S/C25H34N4OS2/c1-5-28(6-2)11-8-10-26-25(31)29(17-22-9-7-12-32-22)16-21-15-20-13-18(3)19(4)14-23(20)27-24(21)30/h7,9,12-15H,5-6,8,10-11,16-17H2,1-4H3,(H,26,31)(H,27,30)
InChIKeyIAAXHMMIPVGPPU-UHFFFAOYSA-N
MW470.71 g/mol
LogP4.82
Rot. Bonds10

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

3-[3-(diethylamino)propyl]-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(thiophen-2-ylmethyl)thiourea (PubChem CID 3174024) has the molecular formula C25H34N4OS2 and a molecular weight of 470.71 g/mol. Its IUPAC name is 3-[3-(diethylamino)propyl]-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(thiophen-2-ylmethyl)thiourea.

Molecular Properties

Compound Name3-[3-(diethylamino)propyl]-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(thiophen-2-ylmethyl)thiourea
PubChem CID3174024
Molecular FormulaC25H34N4OS2
Molecular Weight470.71 g/mol
Exact Mass470.22
IUPAC Name3-[3-(diethylamino)propyl]-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(thiophen-2-ylmethyl)thiourea
SMILESCCN(CC)CCCNC(=S)N(Cc1cccs1)Cc1cc2cc(C)c(C)cc2[nH]c1=O
InChIInChI=1S/C25H34N4OS2/c1-5-28(6-2)11-8-10-26-25(31)29(17-22-9-7-12-32-22)16-21-15-20-13-18(3)19(4)14-23(20)27-24(21)30/h7,9,12-15H,5-6,8,10-11,16-17H2,1-4H3,(H,26,31)(H,27,30)
InChIKeyIAAXHMMIPVGPPU-UHFFFAOYSA-N
XLogP4.82
TPSA51.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.71
LogP ≤ 54.82
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

3-[3-(diethylamino)propyl]-1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(thiophen-2-ylmethyl)thiourea
CID 3177207
3-[3-(diethylamino)propyl]-1-[2-(dimethylamino)ethyl]-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea
CID 3172573
3-butyl-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(thiophen-2-ylmethyl)thiourea
CID 3174018
1-benzyl-3-[3-(diethylamino)propyl]-1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea
CID 3171069
1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methoxypropyl)-1-(thiophen-2-ylmethyl)thiourea
CID 3174029
1-benzyl-3-[3-(diethylamino)propyl]-1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea
CID 3171409
1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-ethyl-1-(thiophen-2-ylmethyl)thiourea
CID 3173997
1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(3-hydroxypropyl)-3-(3-methoxypropyl)thiourea
CID 3171900
1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-3-(2-phenylethyl)-1-(thiophen-2-ylmethyl)thiourea
CID 1146582
3-[3-(diethylamino)propyl]-1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(furan-2-ylmethyl)thiourea
CID 3171420
3-[3-(diethylamino)propyl]-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-fluorophenyl)methyl]thiourea
CID 3172129
1-(1,3-benzodioxol-5-ylmethyl)-3-[3-(diethylamino)propyl]-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea
CID 3171298

Frequently Asked Questions

What is the IUPAC name of 3-[3-(diethylamino)propyl]-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(thiophen-2-ylmethyl)thiourea?
The IUPAC name of 3-[3-(diethylamino)propyl]-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(thiophen-2-ylmethyl)thiourea (CID 3174024) is 3-[3-(diethylamino)propyl]-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(thiophen-2-ylmethyl)thiourea.
What is the SMILES notation for 3-[3-(diethylamino)propyl]-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(thiophen-2-ylmethyl)thiourea?
The canonical SMILES for 3-[3-(diethylamino)propyl]-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(thiophen-2-ylmethyl)thiourea is CCN(CC)CCCNC(=S)N(Cc1cccs1)Cc1cc2cc(C)c(C)cc2[nH]c1=O.
What is the InChIKey of 3-[3-(diethylamino)propyl]-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(thiophen-2-ylmethyl)thiourea?
The InChIKey is IAAXHMMIPVGPPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N4OS2/c1-5-28(6-2)11-8-10-26-25(31)29(17-22-9-7-12-32-22)16-21-15-20-13-18(3)19(4)14-23(20)27-24(21)30/h7,9,12-15H,5-6,8,10-11,16-17H2,1-4H3,(H,26,31)(H,27,30).
What are the key properties of 3-[3-(diethylamino)propyl]-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(thiophen-2-ylmethyl)thiourea?
3-[3-(diethylamino)propyl]-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(thiophen-2-ylmethyl)thiourea has a molecular weight of 470.71 g/mol, XLogP of 4.82, 10 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-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(thiophen-2-ylmethyl)thiourea is sourced from PubChem (CID 3174024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).