1-[(2R)-1-(4-methoxyphenoxy)propan-2-yl]-3-[3-(2-oxopyrrolidin-1-yl)phenyl]thiourea

C21H25N3O3S — CID 100580583

IUPAC1-[(2R)-1-(4-methoxyphenoxy)propan-2-yl]-3-[3-(2-oxopyrrolidin-1-yl)phenyl]thiourea
SMILESCOc1ccc(OC[C@@H](C)NC(=S)Nc2cccc(N3CCCC3=O)c2)cc1
InChIInChI=1S/C21H25N3O3S/c1-15(14-27-19-10-8-18(26-2)9-11-19)22-21(28)23-16-5-3-6-17(13-16)24-12-4-7-20(24)25/h3,5-6,8-11,13,15H,4,7,12,14H2,1-2H3,(H2,22,23,28)/t15-/m1/s1
InChIKeyHFMUDGXXPVANHM-OAHLLOKOSA-N
MW399.52 g/mol
LogP3.58
Rot. Bonds7

About 1-[(2R)-1-(4-methoxyphenoxy)propan-2-yl]-3-[3-(2-oxopyrrolidin-1-yl)phenyl]thiourea

1-[(2R)-1-(4-methoxyphenoxy)propan-2-yl]-3-[3-(2-oxopyrrolidin-1-yl)phenyl]thiourea (PubChem CID 100580583) has the molecular formula C21H25N3O3S and a molecular weight of 399.52 g/mol. Its IUPAC name is 1-[(2R)-1-(4-methoxyphenoxy)propan-2-yl]-3-[3-(2-oxopyrrolidin-1-yl)phenyl]thiourea.

Molecular Properties

Compound Name1-[(2R)-1-(4-methoxyphenoxy)propan-2-yl]-3-[3-(2-oxopyrrolidin-1-yl)phenyl]thiourea
PubChem CID100580583
Molecular FormulaC21H25N3O3S
Molecular Weight399.52 g/mol
Exact Mass399.16
IUPAC Name1-[(2R)-1-(4-methoxyphenoxy)propan-2-yl]-3-[3-(2-oxopyrrolidin-1-yl)phenyl]thiourea
SMILESCOc1ccc(OC[C@@H](C)NC(=S)Nc2cccc(N3CCCC3=O)c2)cc1
InChIInChI=1S/C21H25N3O3S/c1-15(14-27-19-10-8-18(26-2)9-11-19)22-21(28)23-16-5-3-6-17(13-16)24-12-4-7-20(24)25/h3,5-6,8-11,13,15H,4,7,12,14H2,1-2H3,(H2,22,23,28)/t15-/m1/s1
InChIKeyHFMUDGXXPVANHM-OAHLLOKOSA-N
XLogP3.58
TPSA62.83 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 ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(1S)-1-(4-methoxyphenyl)propyl]-3-[3-(2-oxopyrrolidin-1-yl)phenyl]thiourea
CID 100653135
1-[(2R)-1-(4-methoxyphenoxy)propan-2-yl]-3-(3-methoxyphenyl)thiourea
CID 100579625
1-[1-(4-methoxyphenyl)cyclopentyl]-3-[3-(2-oxopyrrolidin-1-yl)phenyl]thiourea
CID 100771647
2-(4-methoxyphenoxy)-N-[3-(2-oxopiperidin-1-yl)phenyl]acetamide
CID 7687689
1-(3-chlorophenyl)-3-[(2S)-1-(4-methoxyphenoxy)propan-2-yl]thiourea
CID 100579548
1-(3-fluorophenyl)-3-[(2S)-1-(4-methoxyphenoxy)propan-2-yl]thiourea
CID 100579956
1-[3-(2-oxopyrrolidin-1-yl)phenyl]-3-[(1R)-1-phenylpropyl]thiourea
CID 100649896
1-[3-(2-oxopyrrolidin-1-yl)phenyl]-3-[1-(4-pyrrolidin-1-ylphenyl)ethyl]thiourea
CID 133216249
1-[3-(2-oxopyrrolidin-1-yl)phenyl]-3-[(3,4,5-trimethoxyphenyl)methyl]thiourea
CID 100683608
1-[3-[3-(4-methoxyphenoxy)propoxy]phenyl]pyrrolidin-2-one
CID 39992148
1-[(4-methoxyphenyl)methyl]-3-[3-(2-oxopiperidin-1-yl)phenyl]urea
CID 34700461
1-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]-3-[1-(2-methylphenoxy)propan-2-yl]thiourea
CID 133154725

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-1-(4-methoxyphenoxy)propan-2-yl]-3-[3-(2-oxopyrrolidin-1-yl)phenyl]thiourea?
The IUPAC name of 1-[(2R)-1-(4-methoxyphenoxy)propan-2-yl]-3-[3-(2-oxopyrrolidin-1-yl)phenyl]thiourea (CID 100580583) is 1-[(2R)-1-(4-methoxyphenoxy)propan-2-yl]-3-[3-(2-oxopyrrolidin-1-yl)phenyl]thiourea.
What is the SMILES notation for 1-[(2R)-1-(4-methoxyphenoxy)propan-2-yl]-3-[3-(2-oxopyrrolidin-1-yl)phenyl]thiourea?
The canonical SMILES for 1-[(2R)-1-(4-methoxyphenoxy)propan-2-yl]-3-[3-(2-oxopyrrolidin-1-yl)phenyl]thiourea is COc1ccc(OC[C@@H](C)NC(=S)Nc2cccc(N3CCCC3=O)c2)cc1.
What is the InChIKey of 1-[(2R)-1-(4-methoxyphenoxy)propan-2-yl]-3-[3-(2-oxopyrrolidin-1-yl)phenyl]thiourea?
The InChIKey is HFMUDGXXPVANHM-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H25N3O3S/c1-15(14-27-19-10-8-18(26-2)9-11-19)22-21(28)23-16-5-3-6-17(13-16)24-12-4-7-20(24)25/h3,5-6,8-11,13,15H,4,7,12,14H2,1-2H3,(H2,22,23,28)/t15-/m1/s1.
What are the key properties of 1-[(2R)-1-(4-methoxyphenoxy)propan-2-yl]-3-[3-(2-oxopyrrolidin-1-yl)phenyl]thiourea?
1-[(2R)-1-(4-methoxyphenoxy)propan-2-yl]-3-[3-(2-oxopyrrolidin-1-yl)phenyl]thiourea has a molecular weight of 399.52 g/mol, XLogP of 3.58, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-1-(4-methoxyphenoxy)propan-2-yl]-3-[3-(2-oxopyrrolidin-1-yl)phenyl]thiourea is sourced from PubChem (CID 100580583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).