3-cyclohexyl-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-morpholin-4-ylethyl)thiourea

C25H36N4O2S — CID 1136959

IUPAC3-cyclohexyl-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-morpholin-4-ylethyl)thiourea
SMILESCc1cc2cc(CN(CCN3CCOCC3)C(=S)NC3CCCCC3)c(=O)[nH]c2cc1C
InChIInChI=1S/C25H36N4O2S/c1-18-14-20-16-21(24(30)27-23(20)15-19(18)2)17-29(9-8-28-10-12-31-13-11-28)25(32)26-22-6-4-3-5-7-22/h14-16,22H,3-13,17H2,1-2H3,(H,26,32)(H,27,30)
InChIKeyDGNRLTWYICFSNM-UHFFFAOYSA-N
MW456.66 g/mol
LogP3.49
Rot. Bonds6

About 3-cyclohexyl-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-morpholin-4-ylethyl)thiourea

3-cyclohexyl-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-morpholin-4-ylethyl)thiourea (PubChem CID 1136959) has the molecular formula C25H36N4O2S and a molecular weight of 456.66 g/mol. Its IUPAC name is 3-cyclohexyl-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-morpholin-4-ylethyl)thiourea.

Molecular Properties

Compound Name3-cyclohexyl-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-morpholin-4-ylethyl)thiourea
PubChem CID1136959
Molecular FormulaC25H36N4O2S
Molecular Weight456.66 g/mol
Exact Mass456.26
IUPAC Name3-cyclohexyl-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-morpholin-4-ylethyl)thiourea
SMILESCc1cc2cc(CN(CCN3CCOCC3)C(=S)NC3CCCCC3)c(=O)[nH]c2cc1C
InChIInChI=1S/C25H36N4O2S/c1-18-14-20-16-21(24(30)27-23(20)15-19(18)2)17-29(9-8-28-10-12-31-13-11-28)25(32)26-22-6-4-3-5-7-22/h14-16,22H,3-13,17H2,1-2H3,(H,26,32)(H,27,30)
InChIKeyDGNRLTWYICFSNM-UHFFFAOYSA-N
XLogP3.49
TPSA60.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.66
LogP ≤ 53.49
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-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-ethyl-1-(2-morpholin-4-ylethyl)thiourea
CID 1136947
3-cyclohexyl-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea
CID 1133807
1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methoxyethyl)-1-(2-morpholin-4-ylethyl)thiourea
CID 3171923
1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2,4-dimethylphenyl)-1-(2-morpholin-4-ylethyl)thiourea
CID 1141876
1-cyclohexyl-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-morpholin-4-ylpropyl)thiourea
CID 3171912
3-cyclohexyl-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-morpholin-4-ylethyl)urea
CID 1138164
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
3-cyclohexyl-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-pyrrolidin-1-ylethyl)urea
CID 3195105
3-cyclohexyl-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(3-morpholin-4-ylpropyl)urea
CID 1138170
3-cyclohexyl-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(3-morpholin-4-ylpropyl)urea
CID 1138169
1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methylphenyl)-1-(2-morpholin-4-ylethyl)thiourea
CID 3169728
1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-fluorophenyl)methyl]-3-(3-morpholin-4-ylpropyl)thiourea
CID 3171981

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-morpholin-4-ylethyl)thiourea?
The IUPAC name of 3-cyclohexyl-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-morpholin-4-ylethyl)thiourea (CID 1136959) is 3-cyclohexyl-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-morpholin-4-ylethyl)thiourea.
What is the SMILES notation for 3-cyclohexyl-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-morpholin-4-ylethyl)thiourea?
The canonical SMILES for 3-cyclohexyl-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-morpholin-4-ylethyl)thiourea is Cc1cc2cc(CN(CCN3CCOCC3)C(=S)NC3CCCCC3)c(=O)[nH]c2cc1C.
What is the InChIKey of 3-cyclohexyl-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-morpholin-4-ylethyl)thiourea?
The InChIKey is DGNRLTWYICFSNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N4O2S/c1-18-14-20-16-21(24(30)27-23(20)15-19(18)2)17-29(9-8-28-10-12-31-13-11-28)25(32)26-22-6-4-3-5-7-22/h14-16,22H,3-13,17H2,1-2H3,(H,26,32)(H,27,30).
What are the key properties of 3-cyclohexyl-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-morpholin-4-ylethyl)thiourea?
3-cyclohexyl-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-morpholin-4-ylethyl)thiourea has a molecular weight of 456.66 g/mol, XLogP of 3.49, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-morpholin-4-ylethyl)thiourea is sourced from PubChem (CID 1136959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).