1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-methyl-1-(3-morpholin-4-ium-4-ylpropyl)thiourea

C20H29N4O3S+ — CID 6970121

IUPAC1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-methyl-1-(3-morpholin-4-ium-4-ylpropyl)thiourea
SMILESCNC(=S)N(CCC[NH+]1CCOCC1)Cc1cc2ccc(OC)cc2[nH]c1=O
InChIInChI=1S/C20H28N4O3S/c1-21-20(28)24(7-3-6-23-8-10-27-11-9-23)14-16-12-15-4-5-17(26-2)13-18(15)22-19(16)25/h4-5,12-13H,3,6-11,14H2,1-2H3,(H,21,28)(H,22,25)/p+1
InChIKeyAIONDBVDTNEAET-UHFFFAOYSA-O
MW405.54 g/mol
LogP0.15
Rot. Bonds7

About 1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-methyl-1-(3-morpholin-4-ium-4-ylpropyl)thiourea

1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-methyl-1-(3-morpholin-4-ium-4-ylpropyl)thiourea (PubChem CID 6970121) has the molecular formula C20H29N4O3S+ and a molecular weight of 405.54 g/mol. Its IUPAC name is 1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-methyl-1-(3-morpholin-4-ium-4-ylpropyl)thiourea.

Molecular Properties

Compound Name1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-methyl-1-(3-morpholin-4-ium-4-ylpropyl)thiourea
PubChem CID6970121
Molecular FormulaC20H29N4O3S+
Molecular Weight405.54 g/mol
Exact Mass405.20
IUPAC Name1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-methyl-1-(3-morpholin-4-ium-4-ylpropyl)thiourea
SMILESCNC(=S)N(CCC[NH+]1CCOCC1)Cc1cc2ccc(OC)cc2[nH]c1=O
InChIInChI=1S/C20H28N4O3S/c1-21-20(28)24(7-3-6-23-8-10-27-11-9-23)14-16-12-15-4-5-17(26-2)13-18(15)22-19(16)25/h4-5,12-13H,3,6-11,14H2,1-2H3,(H,21,28)(H,22,25)/p+1
InChIKeyAIONDBVDTNEAET-UHFFFAOYSA-O
XLogP0.15
TPSA71.03 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.54
LogP ≤ 50.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methylpropyl)-1-(3-morpholin-4-ium-4-ylpropyl)thiourea
CID 7108030
1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-methyl-1-(2-morpholin-4-ium-4-ylethyl)thiourea
CID 6970093
3-ethyl-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-morpholin-4-ium-4-ylethyl)thiourea
CID 7108025
3-butyl-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-morpholin-4-ylethyl)thiourea
CID 3172192
1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-morpholin-4-ium-4-ylethyl)-3-phenylurea
CID 6970130
3-butyl-1-(3-hydroxypropyl)-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]thiourea
CID 3172184
1-[2-(dimethylamino)ethyl]-3-[3-(dimethylamino)propyl]-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]thiourea
CID 3172616
1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methylphenyl)-1-(2-morpholin-4-ylethyl)thiourea
CID 1137556
1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-ethyl-1-(3-morpholin-4-ium-4-ylpropyl)thiourea
CID 7108325
1-[3-(dimethylamino)propyl]-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methoxypropyl)thiourea
CID 3185827
1-[2-(diethylamino)ethyl]-3-ethyl-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]thiourea
CID 3174084
1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1,3-bis(oxolan-2-ylmethyl)thiourea
CID 3172217

Frequently Asked Questions

What is the IUPAC name of 1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-methyl-1-(3-morpholin-4-ium-4-ylpropyl)thiourea?
The IUPAC name of 1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-methyl-1-(3-morpholin-4-ium-4-ylpropyl)thiourea (CID 6970121) is 1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-methyl-1-(3-morpholin-4-ium-4-ylpropyl)thiourea.
What is the SMILES notation for 1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-methyl-1-(3-morpholin-4-ium-4-ylpropyl)thiourea?
The canonical SMILES for 1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-methyl-1-(3-morpholin-4-ium-4-ylpropyl)thiourea is CNC(=S)N(CCC[NH+]1CCOCC1)Cc1cc2ccc(OC)cc2[nH]c1=O.
What is the InChIKey of 1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-methyl-1-(3-morpholin-4-ium-4-ylpropyl)thiourea?
The InChIKey is AIONDBVDTNEAET-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H28N4O3S/c1-21-20(28)24(7-3-6-23-8-10-27-11-9-23)14-16-12-15-4-5-17(26-2)13-18(15)22-19(16)25/h4-5,12-13H,3,6-11,14H2,1-2H3,(H,21,28)(H,22,25)/p+1.
What are the key properties of 1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-methyl-1-(3-morpholin-4-ium-4-ylpropyl)thiourea?
1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-methyl-1-(3-morpholin-4-ium-4-ylpropyl)thiourea has a molecular weight of 405.54 g/mol, XLogP of 0.15, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-methyl-1-(3-morpholin-4-ium-4-ylpropyl)thiourea is sourced from PubChem (CID 6970121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).