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

C26H38N4O2S — CID 1133807

IUPAC3-cyclohexyl-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea
SMILESCc1cc(C)c2cc(CN(CCCN3CCOCC3)C(=S)NC3CCCCC3)c(=O)[nH]c2c1
InChIInChI=1S/C26H38N4O2S/c1-19-15-20(2)23-17-21(25(31)28-24(23)16-19)18-30(10-6-9-29-11-13-32-14-12-29)26(33)27-22-7-4-3-5-8-22/h15-17,22H,3-14,18H2,1-2H3,(H,27,33)(H,28,31)
InChIKeyZWYPRVKXPRYAGL-UHFFFAOYSA-N
MW470.68 g/mol
LogP3.88
Rot. Bonds7

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

3-cyclohexyl-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea (PubChem CID 1133807) has the molecular formula C26H38N4O2S and a molecular weight of 470.68 g/mol. Its IUPAC name is 3-cyclohexyl-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea.

Molecular Properties

Compound Name3-cyclohexyl-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea
PubChem CID1133807
Molecular FormulaC26H38N4O2S
Molecular Weight470.68 g/mol
Exact Mass470.27
IUPAC Name3-cyclohexyl-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea
SMILESCc1cc(C)c2cc(CN(CCCN3CCOCC3)C(=S)NC3CCCCC3)c(=O)[nH]c2c1
InChIInChI=1S/C26H38N4O2S/c1-19-15-20(2)23-17-21(25(31)28-24(23)16-19)18-30(10-6-9-29-11-13-32-14-12-29)26(33)27-22-7-4-3-5-8-22/h15-17,22H,3-14,18H2,1-2H3,(H,27,33)(H,28,31)
InChIKeyZWYPRVKXPRYAGL-UHFFFAOYSA-N
XLogP3.88
TPSA60.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.68
LogP ≤ 53.88
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

3-cyclohexyl-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(3-morpholin-4-ylpropyl)urea
CID 1138170
3-cyclohexyl-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(3-hydroxypropyl)thiourea
CID 3171200
1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methylpropyl)-1-(3-morpholin-4-ylpropyl)thiourea
CID 3171222
3-cyclohexyl-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-morpholin-4-ylethyl)thiourea
CID 1136959
3-cyclohexyl-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 1133934
1-[3-(dimethylamino)propyl]-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-morpholin-4-ylpropyl)thiourea
CID 3185875
1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-morpholin-4-ylethyl)-3-phenylthiourea
CID 1133726
3-[3-(diethylamino)propyl]-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-morpholin-4-ylethyl)thiourea
CID 3171218
1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methoxyphenyl)-1-(3-morpholin-4-ylpropyl)urea
CID 3194535
1-benzyl-3-cyclooctyl-1-(3-morpholin-4-ylpropyl)thiourea
CID 17065602
3-cyclohexyl-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-methoxyphenyl)methyl]thiourea
CID 1141207
3-cyclohexyl-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(3-morpholin-4-ylpropyl)urea
CID 1138169

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea?
The IUPAC name of 3-cyclohexyl-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea (CID 1133807) is 3-cyclohexyl-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea.
What is the SMILES notation for 3-cyclohexyl-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea?
The canonical SMILES for 3-cyclohexyl-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea is Cc1cc(C)c2cc(CN(CCCN3CCOCC3)C(=S)NC3CCCCC3)c(=O)[nH]c2c1.
What is the InChIKey of 3-cyclohexyl-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea?
The InChIKey is ZWYPRVKXPRYAGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N4O2S/c1-19-15-20(2)23-17-21(25(31)28-24(23)16-19)18-30(10-6-9-29-11-13-32-14-12-29)26(33)27-22-7-4-3-5-8-22/h15-17,22H,3-14,18H2,1-2H3,(H,27,33)(H,28,31).
What are the key properties of 3-cyclohexyl-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea?
3-cyclohexyl-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea has a molecular weight of 470.68 g/mol, XLogP of 3.88, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea is sourced from PubChem (CID 1133807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).