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

C23H35N4O2S+ — CID 7108030

IUPAC1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methylpropyl)-1-(3-morpholin-4-ium-4-ylpropyl)thiourea
SMILESCc1ccc2cc(CN(CCC[NH+]3CCOCC3)C(=S)NCC(C)C)c(=O)[nH]c2c1
InChIInChI=1S/C23H34N4O2S/c1-17(2)15-24-23(30)27(8-4-7-26-9-11-29-12-10-26)16-20-14-19-6-5-18(3)13-21(19)25-22(20)28/h5-6,13-14,17H,4,7-12,15-16H2,1-3H3,(H,24,30)(H,25,28)/p+1
InChIKeyYDRQTIAYLGNBNW-UHFFFAOYSA-O
MW431.63 g/mol
LogP1.47
Rot. Bonds8

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

1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methylpropyl)-1-(3-morpholin-4-ium-4-ylpropyl)thiourea (PubChem CID 7108030) has the molecular formula C23H35N4O2S+ and a molecular weight of 431.63 g/mol. Its IUPAC name is 1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methylpropyl)-1-(3-morpholin-4-ium-4-ylpropyl)thiourea.

Molecular Properties

Compound Name1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methylpropyl)-1-(3-morpholin-4-ium-4-ylpropyl)thiourea
PubChem CID7108030
Molecular FormulaC23H35N4O2S+
Molecular Weight431.63 g/mol
Exact Mass431.25
IUPAC Name1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methylpropyl)-1-(3-morpholin-4-ium-4-ylpropyl)thiourea
SMILESCc1ccc2cc(CN(CCC[NH+]3CCOCC3)C(=S)NCC(C)C)c(=O)[nH]c2c1
InChIInChI=1S/C23H34N4O2S/c1-17(2)15-24-23(30)27(8-4-7-26-9-11-29-12-10-26)16-20-14-19-6-5-18(3)13-21(19)25-22(20)28/h5-6,13-14,17H,4,7-12,15-16H2,1-3H3,(H,24,30)(H,25,28)/p+1
InChIKeyYDRQTIAYLGNBNW-UHFFFAOYSA-O
XLogP1.47
TPSA61.80 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.63
LogP ≤ 51.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-ethyl-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-morpholin-4-ium-4-ylethyl)thiourea
CID 7108025
1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-methyl-1-(3-morpholin-4-ium-4-ylpropyl)thiourea
CID 6970121
1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-ethyl-1-(3-morpholin-4-ium-4-ylpropyl)thiourea
CID 7108325
1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-ethyl-1-(2-morpholin-4-ium-4-ylethyl)thiourea
CID 6970094
1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-methyl-1-(2-morpholin-4-ium-4-ylethyl)thiourea
CID 6970093
(7-methyl-2-oxo-1H-quinolin-3-yl)methyl-(3-morpholin-4-ium-4-ylpropyl)azanium
CID 7107864
1-(3-hydroxypropyl)-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(oxolan-2-ylmethyl)thiourea
CID 3169369
1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-ethyl-1-(2-morpholin-4-ium-4-ylethyl)thiourea
CID 6972592
1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methylpropyl)-1-(3-morpholin-4-ylpropyl)thiourea
CID 3171222
1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methylpropyl)-1-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 1137011
1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methylphenyl)-1-(2-morpholin-4-ylethyl)thiourea
CID 3169728
1-(3-hydroxypropyl)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methylpropyl)thiourea
CID 3172289

Frequently Asked Questions

What is the IUPAC name of 1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methylpropyl)-1-(3-morpholin-4-ium-4-ylpropyl)thiourea?
The IUPAC name of 1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methylpropyl)-1-(3-morpholin-4-ium-4-ylpropyl)thiourea (CID 7108030) is 1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methylpropyl)-1-(3-morpholin-4-ium-4-ylpropyl)thiourea.
What is the SMILES notation for 1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methylpropyl)-1-(3-morpholin-4-ium-4-ylpropyl)thiourea?
The canonical SMILES for 1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methylpropyl)-1-(3-morpholin-4-ium-4-ylpropyl)thiourea is Cc1ccc2cc(CN(CCC[NH+]3CCOCC3)C(=S)NCC(C)C)c(=O)[nH]c2c1.
What is the InChIKey of 1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methylpropyl)-1-(3-morpholin-4-ium-4-ylpropyl)thiourea?
The InChIKey is YDRQTIAYLGNBNW-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H34N4O2S/c1-17(2)15-24-23(30)27(8-4-7-26-9-11-29-12-10-26)16-20-14-19-6-5-18(3)13-21(19)25-22(20)28/h5-6,13-14,17H,4,7-12,15-16H2,1-3H3,(H,24,30)(H,25,28)/p+1.
What are the key properties of 1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methylpropyl)-1-(3-morpholin-4-ium-4-ylpropyl)thiourea?
1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methylpropyl)-1-(3-morpholin-4-ium-4-ylpropyl)thiourea has a molecular weight of 431.63 g/mol, XLogP of 1.47, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methylpropyl)-1-(3-morpholin-4-ium-4-ylpropyl)thiourea is sourced from PubChem (CID 7108030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).