3-[(2S)-butan-2-yl]-1-(furan-2-ylmethyl)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]thiourea

C21H25N3O3S — CID 1373616

IUPAC3-[(2S)-butan-2-yl]-1-(furan-2-ylmethyl)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]thiourea
SMILESCC[C@H](C)NC(=S)N(Cc1ccco1)Cc1cc2cc(OC)ccc2[nH]c1=O
InChIInChI=1S/C21H25N3O3S/c1-4-14(2)22-21(28)24(13-18-6-5-9-27-18)12-16-10-15-11-17(26-3)7-8-19(15)23-20(16)25/h5-11,14H,4,12-13H2,1-3H3,(H,22,28)(H,23,25)/t14-/m0/s1
InChIKeyZPAWZVLIPMIPRR-AWEZNQCLSA-N
MW399.52 g/mol
LogP3.80
Rot. Bonds7

About 3-[(2S)-butan-2-yl]-1-(furan-2-ylmethyl)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]thiourea

3-[(2S)-butan-2-yl]-1-(furan-2-ylmethyl)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]thiourea (PubChem CID 1373616) has the molecular formula C21H25N3O3S and a molecular weight of 399.52 g/mol. Its IUPAC name is 3-[(2S)-butan-2-yl]-1-(furan-2-ylmethyl)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]thiourea.

Molecular Properties

Compound Name3-[(2S)-butan-2-yl]-1-(furan-2-ylmethyl)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]thiourea
PubChem CID1373616
Molecular FormulaC21H25N3O3S
Molecular Weight399.52 g/mol
Exact Mass399.16
IUPAC Name3-[(2S)-butan-2-yl]-1-(furan-2-ylmethyl)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]thiourea
SMILESCC[C@H](C)NC(=S)N(Cc1ccco1)Cc1cc2cc(OC)ccc2[nH]c1=O
InChIInChI=1S/C21H25N3O3S/c1-4-14(2)22-21(28)24(13-18-6-5-9-27-18)12-16-10-15-11-17(26-3)7-8-19(15)23-20(16)25/h5-11,14H,4,12-13H2,1-3H3,(H,22,28)(H,23,25)/t14-/m0/s1
InChIKeyZPAWZVLIPMIPRR-AWEZNQCLSA-N
XLogP3.80
TPSA70.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.52
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[(2S)-butan-2-yl]-1-(furan-2-ylmethyl)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]thiourea with MolForge

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Related Compounds

N-(furan-2-ylmethyl)-N-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]acetamide
CID 1459061
1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(furan-2-ylmethyl)-3-[(1S)-1-phenylethyl]thiourea
CID 1140350
3-(furan-2-ylmethyl)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-methoxyphenyl)methyl]thiourea
CID 1141273
3-[(2R)-butan-2-yl]-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-morpholin-4-ylethyl)thiourea
CID 28605571
1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(furan-2-ylmethyl)-3-(1-phenylethyl)thiourea
CID 3170294
3-(2-fluorophenyl)-1-(furan-2-ylmethyl)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]urea
CID 1430604
3-ethyl-1-(furan-2-ylmethyl)-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea
CID 1176871
1-(furan-2-ylmethyl)-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methoxyphenyl)thiourea
CID 1140378
3-(furan-2-ylmethyl)-1-[(4-methoxyphenyl)methyl]-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea
CID 1140986
N-(furan-2-ylmethyl)-4-methoxy-N-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]benzenesulfonamide
CID 1164892
N-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-N-(furan-2-ylmethyl)-3,4,5-trimethoxybenzamide
CID 1459170
3-[[(2R)-butan-2-yl]carbamothioyl-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]amino]propyl-dimethylazanium
CID 7116751

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-butan-2-yl]-1-(furan-2-ylmethyl)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]thiourea?
The IUPAC name of 3-[(2S)-butan-2-yl]-1-(furan-2-ylmethyl)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]thiourea (CID 1373616) is 3-[(2S)-butan-2-yl]-1-(furan-2-ylmethyl)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]thiourea.
What is the SMILES notation for 3-[(2S)-butan-2-yl]-1-(furan-2-ylmethyl)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]thiourea?
The canonical SMILES for 3-[(2S)-butan-2-yl]-1-(furan-2-ylmethyl)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]thiourea is CC[C@H](C)NC(=S)N(Cc1ccco1)Cc1cc2cc(OC)ccc2[nH]c1=O.
What is the InChIKey of 3-[(2S)-butan-2-yl]-1-(furan-2-ylmethyl)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]thiourea?
The InChIKey is ZPAWZVLIPMIPRR-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H25N3O3S/c1-4-14(2)22-21(28)24(13-18-6-5-9-27-18)12-16-10-15-11-17(26-3)7-8-19(15)23-20(16)25/h5-11,14H,4,12-13H2,1-3H3,(H,22,28)(H,23,25)/t14-/m0/s1.
What are the key properties of 3-[(2S)-butan-2-yl]-1-(furan-2-ylmethyl)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]thiourea?
3-[(2S)-butan-2-yl]-1-(furan-2-ylmethyl)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]thiourea has a molecular weight of 399.52 g/mol, XLogP of 3.80, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-butan-2-yl]-1-(furan-2-ylmethyl)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]thiourea is sourced from PubChem (CID 1373616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).