3-[(2R)-butan-2-yl]-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-morpholin-4-ium-4-ylethyl)thiourea

C22H33N4O2S+ — CID 7116737

IUPAC3-[(2R)-butan-2-yl]-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-morpholin-4-ium-4-ylethyl)thiourea
SMILESCC[C@@H](C)NC(=S)N(CC[NH+]1CCOCC1)Cc1cc2cccc(C)c2[nH]c1=O
InChIInChI=1S/C22H32N4O2S/c1-4-17(3)23-22(29)26(9-8-25-10-12-28-13-11-25)15-19-14-18-7-5-6-16(2)20(18)24-21(19)27/h5-7,14,17H,4,8-13,15H2,1-3H3,(H,23,29)(H,24,27)/p+1/t17-/m1/s1
InChIKeyRJHGQGUWHYWOPO-QGZVFWFLSA-O
MW417.60 g/mol
LogP1.23
Rot. Bonds7

About 3-[(2R)-butan-2-yl]-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-morpholin-4-ium-4-ylethyl)thiourea

3-[(2R)-butan-2-yl]-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-morpholin-4-ium-4-ylethyl)thiourea (PubChem CID 7116737) has the molecular formula C22H33N4O2S+ and a molecular weight of 417.60 g/mol. Its IUPAC name is 3-[(2R)-butan-2-yl]-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-morpholin-4-ium-4-ylethyl)thiourea.

Molecular Properties

Compound Name3-[(2R)-butan-2-yl]-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-morpholin-4-ium-4-ylethyl)thiourea
PubChem CID7116737
Molecular FormulaC22H33N4O2S+
Molecular Weight417.60 g/mol
Exact Mass417.23
IUPAC Name3-[(2R)-butan-2-yl]-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-morpholin-4-ium-4-ylethyl)thiourea
SMILESCC[C@@H](C)NC(=S)N(CC[NH+]1CCOCC1)Cc1cc2cccc(C)c2[nH]c1=O
InChIInChI=1S/C22H32N4O2S/c1-4-17(3)23-22(29)26(9-8-25-10-12-28-13-11-25)15-19-14-18-7-5-6-16(2)20(18)24-21(19)27/h5-7,14,17H,4,8-13,15H2,1-3H3,(H,23,29)(H,24,27)/p+1/t17-/m1/s1
InChIKeyRJHGQGUWHYWOPO-QGZVFWFLSA-O
XLogP1.23
TPSA61.80 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.60
LogP ≤ 51.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[(2R)-butan-2-yl]-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-morpholin-4-ium-4-ylethyl)thiourea with MolForge

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Launch Full Analysis

Related Compounds

2-[[(2S)-butan-2-yl]carbamothioyl-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]amino]ethyl-diethylazanium
CID 7116735
3-[(2R)-butan-2-yl]-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 1166173
3-butan-2-yl-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(oxolan-2-ylmethyl)thiourea
CID 3184448
3-[(2S)-butan-2-yl]-1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-morpholin-4-ylethyl)thiourea
CID 7116748
1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-ethyl-1-(2-morpholin-4-ium-4-ylethyl)thiourea
CID 6972592
1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methylpropyl)-1-(2-morpholin-4-ylethyl)thiourea
CID 3449736
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
1-[2-(dimethylamino)ethyl]-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methylpropyl)thiourea
CID 3172494
3-ethyl-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-morpholin-4-ium-4-ylethyl)thiourea
CID 7108025
3-benzyl-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-morpholin-4-ylethyl)thiourea
CID 3169853

Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-butan-2-yl]-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-morpholin-4-ium-4-ylethyl)thiourea?
The IUPAC name of 3-[(2R)-butan-2-yl]-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-morpholin-4-ium-4-ylethyl)thiourea (CID 7116737) is 3-[(2R)-butan-2-yl]-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-morpholin-4-ium-4-ylethyl)thiourea.
What is the SMILES notation for 3-[(2R)-butan-2-yl]-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-morpholin-4-ium-4-ylethyl)thiourea?
The canonical SMILES for 3-[(2R)-butan-2-yl]-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-morpholin-4-ium-4-ylethyl)thiourea is CC[C@@H](C)NC(=S)N(CC[NH+]1CCOCC1)Cc1cc2cccc(C)c2[nH]c1=O.
What is the InChIKey of 3-[(2R)-butan-2-yl]-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-morpholin-4-ium-4-ylethyl)thiourea?
The InChIKey is RJHGQGUWHYWOPO-QGZVFWFLSA-O. The full InChI is InChI=1S/C22H32N4O2S/c1-4-17(3)23-22(29)26(9-8-25-10-12-28-13-11-25)15-19-14-18-7-5-6-16(2)20(18)24-21(19)27/h5-7,14,17H,4,8-13,15H2,1-3H3,(H,23,29)(H,24,27)/p+1/t17-/m1/s1.
What are the key properties of 3-[(2R)-butan-2-yl]-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-morpholin-4-ium-4-ylethyl)thiourea?
3-[(2R)-butan-2-yl]-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-morpholin-4-ium-4-ylethyl)thiourea has a molecular weight of 417.60 g/mol, XLogP of 1.23, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-butan-2-yl]-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-morpholin-4-ium-4-ylethyl)thiourea is sourced from PubChem (CID 7116737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).