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

C24H36N4O2S — CID 3171222

IUPAC1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methylpropyl)-1-(3-morpholin-4-ylpropyl)thiourea
SMILESCc1cc(C)c2cc(CN(CCCN3CCOCC3)C(=S)NCC(C)C)c(=O)[nH]c2c1
InChIInChI=1S/C24H36N4O2S/c1-17(2)15-25-24(31)28(7-5-6-27-8-10-30-11-9-27)16-20-14-21-19(4)12-18(3)13-22(21)26-23(20)29/h12-14,17H,5-11,15-16H2,1-4H3,(H,25,31)(H,26,29)
InChIKeyIJVJKNGNTCTQDS-UHFFFAOYSA-N
MW444.65 g/mol
LogP3.20
Rot. Bonds8

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

1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methylpropyl)-1-(3-morpholin-4-ylpropyl)thiourea (PubChem CID 3171222) has the molecular formula C24H36N4O2S and a molecular weight of 444.65 g/mol. Its IUPAC name is 1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methylpropyl)-1-(3-morpholin-4-ylpropyl)thiourea.

Molecular Properties

Compound Name1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methylpropyl)-1-(3-morpholin-4-ylpropyl)thiourea
PubChem CID3171222
Molecular FormulaC24H36N4O2S
Molecular Weight444.65 g/mol
Exact Mass444.26
IUPAC Name1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methylpropyl)-1-(3-morpholin-4-ylpropyl)thiourea
SMILESCc1cc(C)c2cc(CN(CCCN3CCOCC3)C(=S)NCC(C)C)c(=O)[nH]c2c1
InChIInChI=1S/C24H36N4O2S/c1-17(2)15-25-24(31)28(7-5-6-27-8-10-30-11-9-27)16-20-14-21-19(4)12-18(3)13-22(21)26-23(20)29/h12-14,17H,5-11,15-16H2,1-4H3,(H,25,31)(H,26,29)
InChIKeyIJVJKNGNTCTQDS-UHFFFAOYSA-N
XLogP3.20
TPSA60.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.65
LogP ≤ 53.20
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-[3-(dimethylamino)propyl]-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-morpholin-4-ylpropyl)thiourea
CID 3185875
3-cyclohexyl-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea
CID 1133807
3-[3-(diethylamino)propyl]-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-morpholin-4-ylethyl)thiourea
CID 3171218
3-cyclohexyl-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(3-morpholin-4-ylpropyl)urea
CID 1138170
1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-morpholin-4-ylethyl)-3-phenylthiourea
CID 1133726
1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methoxyphenyl)-1-(3-morpholin-4-ylpropyl)urea
CID 3194535
1-[(2-methylphenyl)methyl]-3-(2-methylpropyl)-1-(3-morpholin-4-ylpropyl)thiourea
CID 4192966
1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methylpropyl)-1-(2-morpholin-4-ylethyl)thiourea
CID 3449736
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-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(3-morpholin-4-ylpropyl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 40611606
1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-ethyl-1-(3-morpholin-4-ylpropyl)thiourea
CID 3177139
1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methylphenyl)-1-(3-morpholin-4-ylpropyl)thiourea
CID 1134453

Frequently Asked Questions

What is the IUPAC name of 1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methylpropyl)-1-(3-morpholin-4-ylpropyl)thiourea?
The IUPAC name of 1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methylpropyl)-1-(3-morpholin-4-ylpropyl)thiourea (CID 3171222) is 1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methylpropyl)-1-(3-morpholin-4-ylpropyl)thiourea.
What is the SMILES notation for 1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methylpropyl)-1-(3-morpholin-4-ylpropyl)thiourea?
The canonical SMILES for 1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methylpropyl)-1-(3-morpholin-4-ylpropyl)thiourea is Cc1cc(C)c2cc(CN(CCCN3CCOCC3)C(=S)NCC(C)C)c(=O)[nH]c2c1.
What is the InChIKey of 1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methylpropyl)-1-(3-morpholin-4-ylpropyl)thiourea?
The InChIKey is IJVJKNGNTCTQDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N4O2S/c1-17(2)15-25-24(31)28(7-5-6-27-8-10-30-11-9-27)16-20-14-21-19(4)12-18(3)13-22(21)26-23(20)29/h12-14,17H,5-11,15-16H2,1-4H3,(H,25,31)(H,26,29).
What are the key properties of 1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methylpropyl)-1-(3-morpholin-4-ylpropyl)thiourea?
1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methylpropyl)-1-(3-morpholin-4-ylpropyl)thiourea has a molecular weight of 444.65 g/mol, XLogP of 3.20, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methylpropyl)-1-(3-morpholin-4-ylpropyl)thiourea is sourced from PubChem (CID 3171222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).