1-[(7-chloro-6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-morpholin-4-ylethyl)-3-(3-morpholin-4-ylpropyl)thiourea

C25H36ClN5O3S — CID 3170909

IUPAC1-[(7-chloro-6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-morpholin-4-ylethyl)-3-(3-morpholin-4-ylpropyl)thiourea
SMILESCc1cc2cc(CN(CCN3CCOCC3)C(=S)NCCCN3CCOCC3)c(=O)[nH]c2cc1Cl
InChIInChI=1S/C25H36ClN5O3S/c1-19-15-20-16-21(24(32)28-23(20)17-22(19)26)18-31(6-5-30-9-13-34-14-10-30)25(35)27-3-2-4-29-7-11-33-12-8-29/h15-17H,2-14,18H2,1H3,(H,27,35)(H,28,32)
InChIKeyHFBSWTCNAISHNG-UHFFFAOYSA-N
MW522.12 g/mol
LogP2.22
Rot. Bonds9

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

1-[(7-chloro-6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-morpholin-4-ylethyl)-3-(3-morpholin-4-ylpropyl)thiourea (PubChem CID 3170909) has the molecular formula C25H36ClN5O3S and a molecular weight of 522.12 g/mol. Its IUPAC name is 1-[(7-chloro-6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-morpholin-4-ylethyl)-3-(3-morpholin-4-ylpropyl)thiourea.

Molecular Properties

Compound Name1-[(7-chloro-6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-morpholin-4-ylethyl)-3-(3-morpholin-4-ylpropyl)thiourea
PubChem CID3170909
Molecular FormulaC25H36ClN5O3S
Molecular Weight522.12 g/mol
Exact Mass521.22
IUPAC Name1-[(7-chloro-6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-morpholin-4-ylethyl)-3-(3-morpholin-4-ylpropyl)thiourea
SMILESCc1cc2cc(CN(CCN3CCOCC3)C(=S)NCCCN3CCOCC3)c(=O)[nH]c2cc1Cl
InChIInChI=1S/C25H36ClN5O3S/c1-19-15-20-16-21(24(32)28-23(20)17-22(19)26)18-31(6-5-30-9-13-34-14-10-30)25(35)27-3-2-4-29-7-11-33-12-8-29/h15-17H,2-14,18H2,1H3,(H,27,35)(H,28,32)
InChIKeyHFBSWTCNAISHNG-UHFFFAOYSA-N
XLogP2.22
TPSA73.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.12
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[(7-chloro-6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-1-(2-morpholin-4-ylethyl)thiourea
CID 1174913
1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-ethyl-1-(2-morpholin-4-ylethyl)thiourea
CID 1136947
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]-1-[(4-fluorophenyl)methyl]-3-(3-morpholin-4-ylpropyl)thiourea
CID 3171981
1-[3-(dimethylamino)propyl]-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-morpholin-4-ylpropyl)thiourea
CID 3185875
1-cyclohexyl-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-morpholin-4-ylpropyl)thiourea
CID 3171912
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
1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-hydroxyethyl)-3-(3-morpholin-4-ylpropyl)thiourea
CID 3170320
1-[(4-chlorophenyl)methyl]-3-(3-morpholin-4-ylpropyl)-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea
CID 3184545
3-butyl-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-morpholin-4-ylethyl)thiourea
CID 3172192
1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-ethyl-1-(3-morpholin-4-ylpropyl)thiourea
CID 3177139
3-[3-(dimethylamino)propyl]-1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-morpholin-4-ylethyl)thiourea
CID 3171132

Frequently Asked Questions

What is the IUPAC name of 1-[(7-chloro-6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-morpholin-4-ylethyl)-3-(3-morpholin-4-ylpropyl)thiourea?
The IUPAC name of 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) is 1-[(7-chloro-6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-morpholin-4-ylethyl)-3-(3-morpholin-4-ylpropyl)thiourea.
What is the SMILES notation for 1-[(7-chloro-6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-morpholin-4-ylethyl)-3-(3-morpholin-4-ylpropyl)thiourea?
The canonical SMILES for 1-[(7-chloro-6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-morpholin-4-ylethyl)-3-(3-morpholin-4-ylpropyl)thiourea is Cc1cc2cc(CN(CCN3CCOCC3)C(=S)NCCCN3CCOCC3)c(=O)[nH]c2cc1Cl.
What is the InChIKey of 1-[(7-chloro-6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-morpholin-4-ylethyl)-3-(3-morpholin-4-ylpropyl)thiourea?
The InChIKey is HFBSWTCNAISHNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36ClN5O3S/c1-19-15-20-16-21(24(32)28-23(20)17-22(19)26)18-31(6-5-30-9-13-34-14-10-30)25(35)27-3-2-4-29-7-11-33-12-8-29/h15-17H,2-14,18H2,1H3,(H,27,35)(H,28,32).
What are the key properties of 1-[(7-chloro-6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-morpholin-4-ylethyl)-3-(3-morpholin-4-ylpropyl)thiourea?
1-[(7-chloro-6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-morpholin-4-ylethyl)-3-(3-morpholin-4-ylpropyl)thiourea has a molecular weight of 522.12 g/mol, XLogP of 2.22, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(7-chloro-6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-morpholin-4-ylethyl)-3-(3-morpholin-4-ylpropyl)thiourea is sourced from PubChem (CID 3170909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).