1-methyl-3-[5-oxo-1-(4-phenoxyphenyl)pyrrolidin-3-yl]thiourea

C18H19N3O2S — CID 47950017

IUPAC1-methyl-3-[5-oxo-1-(4-phenoxyphenyl)pyrrolidin-3-yl]thiourea
SMILESCNC(=S)NC1CC(=O)N(c2ccc(Oc3ccccc3)cc2)C1
InChIInChI=1S/C18H19N3O2S/c1-19-18(24)20-13-11-17(22)21(12-13)14-7-9-16(10-8-14)23-15-5-3-2-4-6-15/h2-10,13H,11-12H2,1H3,(H2,19,20,24)
InChIKeyNSFRMQKWHYLNIY-UHFFFAOYSA-N
MW341.44 g/mol
LogP2.68
Rot. Bonds4

About 1-methyl-3-[5-oxo-1-(4-phenoxyphenyl)pyrrolidin-3-yl]thiourea

1-methyl-3-[5-oxo-1-(4-phenoxyphenyl)pyrrolidin-3-yl]thiourea (PubChem CID 47950017) has the molecular formula C18H19N3O2S and a molecular weight of 341.44 g/mol. Its IUPAC name is 1-methyl-3-[5-oxo-1-(4-phenoxyphenyl)pyrrolidin-3-yl]thiourea.

Molecular Properties

Compound Name1-methyl-3-[5-oxo-1-(4-phenoxyphenyl)pyrrolidin-3-yl]thiourea
PubChem CID47950017
Molecular FormulaC18H19N3O2S
Molecular Weight341.44 g/mol
Exact Mass341.12
IUPAC Name1-methyl-3-[5-oxo-1-(4-phenoxyphenyl)pyrrolidin-3-yl]thiourea
SMILESCNC(=S)NC1CC(=O)N(c2ccc(Oc3ccccc3)cc2)C1
InChIInChI=1S/C18H19N3O2S/c1-19-18(24)20-13-11-17(22)21(12-13)14-7-9-16(10-8-14)23-15-5-3-2-4-6-15/h2-10,13H,11-12H2,1H3,(H2,19,20,24)
InChIKeyNSFRMQKWHYLNIY-UHFFFAOYSA-N
XLogP2.68
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.44
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-cyclopropyl-3-[(3R)-5-oxo-1-(4-phenoxyphenyl)pyrrolidin-3-yl]urea
CID 97199258
1-[(3S)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]-3-(4-phenoxyphenyl)urea
CID 7513892
1,1-dimethyl-3-(5-oxo-1-phenylpyrrolidin-3-yl)urea
CID 18564044
N-[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]-2-phenylacetamide
CID 43971002
N-[1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]benzamide
CID 43971034
N-[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]-2-phenylacetamide
CID 7255321
2-(4-methoxyphenyl)-N-[(3R)-5-oxo-1-phenylpyrrolidin-3-yl]acetamide
CID 7546938
1-(4-methoxyphenyl)-3-[(3R)-5-oxo-1-phenylpyrrolidin-3-yl]urea
CID 7513465
1-benzyl-3-[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]-1-methylurea
CID 7545606
3-[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]-1,1-dimethylurea
CID 7545527
N-(5-oxo-1-phenylpyrrolidin-3-yl)-3-phenoxypropanamide
CID 110736812
4-(4-methoxyphenyl)-N-[(3S)-5-oxo-1-phenylpyrrolidin-3-yl]piperazine-1-carboxamide
CID 7490013

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[5-oxo-1-(4-phenoxyphenyl)pyrrolidin-3-yl]thiourea?
The IUPAC name of 1-methyl-3-[5-oxo-1-(4-phenoxyphenyl)pyrrolidin-3-yl]thiourea (CID 47950017) is 1-methyl-3-[5-oxo-1-(4-phenoxyphenyl)pyrrolidin-3-yl]thiourea.
What is the SMILES notation for 1-methyl-3-[5-oxo-1-(4-phenoxyphenyl)pyrrolidin-3-yl]thiourea?
The canonical SMILES for 1-methyl-3-[5-oxo-1-(4-phenoxyphenyl)pyrrolidin-3-yl]thiourea is CNC(=S)NC1CC(=O)N(c2ccc(Oc3ccccc3)cc2)C1.
What is the InChIKey of 1-methyl-3-[5-oxo-1-(4-phenoxyphenyl)pyrrolidin-3-yl]thiourea?
The InChIKey is NSFRMQKWHYLNIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O2S/c1-19-18(24)20-13-11-17(22)21(12-13)14-7-9-16(10-8-14)23-15-5-3-2-4-6-15/h2-10,13H,11-12H2,1H3,(H2,19,20,24).
What are the key properties of 1-methyl-3-[5-oxo-1-(4-phenoxyphenyl)pyrrolidin-3-yl]thiourea?
1-methyl-3-[5-oxo-1-(4-phenoxyphenyl)pyrrolidin-3-yl]thiourea has a molecular weight of 341.44 g/mol, XLogP of 2.68, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[5-oxo-1-(4-phenoxyphenyl)pyrrolidin-3-yl]thiourea is sourced from PubChem (CID 47950017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).