1-[3-(dimethylamino)propyl]-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-morpholin-4-ylpropyl)thiourea

C25H39N5O2S — CID 3185875

IUPAC1-[3-(dimethylamino)propyl]-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-morpholin-4-ylpropyl)thiourea
SMILESCc1cc(C)c2cc(CN(CCCN(C)C)C(=S)NCCCN3CCOCC3)c(=O)[nH]c2c1
InChIInChI=1S/C25H39N5O2S/c1-19-15-20(2)22-17-21(24(31)27-23(22)16-19)18-30(10-6-8-28(3)4)25(33)26-7-5-9-29-11-13-32-14-12-29/h15-17H,5-14,18H2,1-4H3,(H,26,33)(H,27,31)
InChIKeyVISGPHJYUYYXHT-UHFFFAOYSA-N
MW473.69 g/mol
LogP2.50
Rot. Bonds10

About 1-[3-(dimethylamino)propyl]-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-morpholin-4-ylpropyl)thiourea

1-[3-(dimethylamino)propyl]-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-morpholin-4-ylpropyl)thiourea (PubChem CID 3185875) has the molecular formula C25H39N5O2S and a molecular weight of 473.69 g/mol. Its IUPAC name is 1-[3-(dimethylamino)propyl]-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-morpholin-4-ylpropyl)thiourea.

Molecular Properties

Compound Name1-[3-(dimethylamino)propyl]-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-morpholin-4-ylpropyl)thiourea
PubChem CID3185875
Molecular FormulaC25H39N5O2S
Molecular Weight473.69 g/mol
Exact Mass473.28
IUPAC Name1-[3-(dimethylamino)propyl]-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-morpholin-4-ylpropyl)thiourea
SMILESCc1cc(C)c2cc(CN(CCCN(C)C)C(=S)NCCCN3CCOCC3)c(=O)[nH]c2c1
InChIInChI=1S/C25H39N5O2S/c1-19-15-20(2)22-17-21(24(31)27-23(22)16-19)18-30(10-6-8-28(3)4)25(33)26-7-5-9-29-11-13-32-14-12-29/h15-17H,5-14,18H2,1-4H3,(H,26,33)(H,27,31)
InChIKeyVISGPHJYUYYXHT-UHFFFAOYSA-N
XLogP2.50
TPSA63.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.69
LogP ≤ 52.50
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-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methylpropyl)-1-(3-morpholin-4-ylpropyl)thiourea
CID 3171222
3-[3-(diethylamino)propyl]-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-morpholin-4-ylethyl)thiourea
CID 3171218
3-[3-(dimethylamino)propyl]-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(3-hydroxypropyl)thiourea
CID 3171199
3-cyclohexyl-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea
CID 1133807
1-[(7-chloro-6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-morpholin-4-ylethyl)-3-(3-morpholin-4-ylpropyl)thiourea
CID 3170909
1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-morpholin-4-ylethyl)-3-phenylthiourea
CID 1133726
3-cyclohexyl-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(3-morpholin-4-ylpropyl)urea
CID 1138170
3-[3-(dimethylamino)propyl]-1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-morpholin-4-ylethyl)thiourea
CID 3171132
1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methoxyphenyl)-1-(3-morpholin-4-ylpropyl)urea
CID 3194535
1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methoxypropyl)-1-(2-morpholin-4-ylethyl)thiourea
CID 3171481
1-[2-(3-methylphenyl)ethyl]-3-(3-morpholin-4-ylpropyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]thiourea
CID 3176300
2-[butylcarbamothioyl-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]amino]ethyl-diethylazanium
CID 7108923

Frequently Asked Questions

What is the IUPAC name of 1-[3-(dimethylamino)propyl]-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-morpholin-4-ylpropyl)thiourea?
The IUPAC name of 1-[3-(dimethylamino)propyl]-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-morpholin-4-ylpropyl)thiourea (CID 3185875) is 1-[3-(dimethylamino)propyl]-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-morpholin-4-ylpropyl)thiourea.
What is the SMILES notation for 1-[3-(dimethylamino)propyl]-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-morpholin-4-ylpropyl)thiourea?
The canonical SMILES for 1-[3-(dimethylamino)propyl]-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-morpholin-4-ylpropyl)thiourea is Cc1cc(C)c2cc(CN(CCCN(C)C)C(=S)NCCCN3CCOCC3)c(=O)[nH]c2c1.
What is the InChIKey of 1-[3-(dimethylamino)propyl]-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-morpholin-4-ylpropyl)thiourea?
The InChIKey is VISGPHJYUYYXHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39N5O2S/c1-19-15-20(2)22-17-21(24(31)27-23(22)16-19)18-30(10-6-8-28(3)4)25(33)26-7-5-9-29-11-13-32-14-12-29/h15-17H,5-14,18H2,1-4H3,(H,26,33)(H,27,31).
What are the key properties of 1-[3-(dimethylamino)propyl]-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-morpholin-4-ylpropyl)thiourea?
1-[3-(dimethylamino)propyl]-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-morpholin-4-ylpropyl)thiourea has a molecular weight of 473.69 g/mol, XLogP of 2.50, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(dimethylamino)propyl]-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-morpholin-4-ylpropyl)thiourea is sourced from PubChem (CID 3185875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).