3-[(2R)-butan-2-yl]-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-morpholin-4-ylethyl)thiourea

C22H32N4O3S — CID 28605571

IUPAC3-[(2R)-butan-2-yl]-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-morpholin-4-ylethyl)thiourea
SMILESCC[C@@H](C)NC(=S)N(CCN1CCOCC1)Cc1cc2cc(OC)ccc2[nH]c1=O
InChIInChI=1S/C22H32N4O3S/c1-4-16(2)23-22(30)26(8-7-25-9-11-29-12-10-25)15-18-13-17-14-19(28-3)5-6-20(17)24-21(18)27/h5-6,13-14,16H,4,7-12,15H2,1-3H3,(H,23,30)(H,24,27)/t16-/m1/s1
InChIKeyUPSUNVHHLZQNEN-MRXNPFEDSA-N
MW432.59 g/mol
LogP2.34
Rot. Bonds8

About 3-[(2R)-butan-2-yl]-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-morpholin-4-ylethyl)thiourea

3-[(2R)-butan-2-yl]-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-morpholin-4-ylethyl)thiourea (PubChem CID 28605571) has the molecular formula C22H32N4O3S and a molecular weight of 432.59 g/mol. Its IUPAC name is 3-[(2R)-butan-2-yl]-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-morpholin-4-ylethyl)thiourea.

Molecular Properties

Compound Name3-[(2R)-butan-2-yl]-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-morpholin-4-ylethyl)thiourea
PubChem CID28605571
Molecular FormulaC22H32N4O3S
Molecular Weight432.59 g/mol
Exact Mass432.22
IUPAC Name3-[(2R)-butan-2-yl]-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-morpholin-4-ylethyl)thiourea
SMILESCC[C@@H](C)NC(=S)N(CCN1CCOCC1)Cc1cc2cc(OC)ccc2[nH]c1=O
InChIInChI=1S/C22H32N4O3S/c1-4-16(2)23-22(30)26(8-7-25-9-11-29-12-10-25)15-18-13-17-14-19(28-3)5-6-20(17)24-21(18)27/h5-6,13-14,16H,4,7-12,15H2,1-3H3,(H,23,30)(H,24,27)/t16-/m1/s1
InChIKeyUPSUNVHHLZQNEN-MRXNPFEDSA-N
XLogP2.34
TPSA69.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.59
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methoxyphenyl)-1-(2-morpholin-4-ylethyl)thiourea
CID 1137327
3-(3-chlorophenyl)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-morpholin-4-ylethyl)thiourea
CID 1137810
1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-methyl-1-(2-morpholin-4-ylethyl)thiourea
CID 1137331
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-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methoxypropyl)-1-(3-morpholin-4-ylpropyl)thiourea
CID 3172318
3-butyl-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-morpholin-4-ylethyl)thiourea
CID 3172192
3-[(2S)-butan-2-yl]-1-(furan-2-ylmethyl)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]thiourea
CID 1373616
1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methoxyphenyl)-1-(3-morpholin-4-ylpropyl)thiourea
CID 1137842
3-(2,5-dimethylphenyl)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea
CID 1166274
3-(2,4-dimethylphenyl)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea
CID 1141893
1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methylphenyl)-1-(2-morpholin-4-ylethyl)thiourea
CID 1137556
3-(4-methoxyphenyl)-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-morpholin-4-ylethyl)thiourea
CID 3169729

Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-butan-2-yl]-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-morpholin-4-ylethyl)thiourea?
The IUPAC name of 3-[(2R)-butan-2-yl]-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-morpholin-4-ylethyl)thiourea (CID 28605571) is 3-[(2R)-butan-2-yl]-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-morpholin-4-ylethyl)thiourea.
What is the SMILES notation for 3-[(2R)-butan-2-yl]-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-morpholin-4-ylethyl)thiourea?
The canonical SMILES for 3-[(2R)-butan-2-yl]-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-morpholin-4-ylethyl)thiourea is CC[C@@H](C)NC(=S)N(CCN1CCOCC1)Cc1cc2cc(OC)ccc2[nH]c1=O.
What is the InChIKey of 3-[(2R)-butan-2-yl]-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-morpholin-4-ylethyl)thiourea?
The InChIKey is UPSUNVHHLZQNEN-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H32N4O3S/c1-4-16(2)23-22(30)26(8-7-25-9-11-29-12-10-25)15-18-13-17-14-19(28-3)5-6-20(17)24-21(18)27/h5-6,13-14,16H,4,7-12,15H2,1-3H3,(H,23,30)(H,24,27)/t16-/m1/s1.
What are the key properties of 3-[(2R)-butan-2-yl]-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-morpholin-4-ylethyl)thiourea?
3-[(2R)-butan-2-yl]-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-morpholin-4-ylethyl)thiourea has a molecular weight of 432.59 g/mol, XLogP of 2.34, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-butan-2-yl]-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-morpholin-4-ylethyl)thiourea is sourced from PubChem (CID 28605571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).