1-(2,5-dioxo-1-phenylpyrrolidin-3-yl)-1-(furan-2-ylmethyl)-3-methylthiourea

C17H17N3O3S — CID 2869060

IUPAC1-(2,5-dioxo-1-phenylpyrrolidin-3-yl)-1-(furan-2-ylmethyl)-3-methylthiourea
SMILESCNC(=S)N(Cc1ccco1)C1CC(=O)N(c2ccccc2)C1=O
InChIInChI=1S/C17H17N3O3S/c1-18-17(24)19(11-13-8-5-9-23-13)14-10-15(21)20(16(14)22)12-6-3-2-4-7-12/h2-9,14H,10-11H2,1H3,(H,18,24)
InChIKeyJRQFSJNABYZQGQ-UHFFFAOYSA-N
MW343.41 g/mol
LogP1.92
Rot. Bonds4

About 1-(2,5-dioxo-1-phenylpyrrolidin-3-yl)-1-(furan-2-ylmethyl)-3-methylthiourea

1-(2,5-dioxo-1-phenylpyrrolidin-3-yl)-1-(furan-2-ylmethyl)-3-methylthiourea (PubChem CID 2869060) has the molecular formula C17H17N3O3S and a molecular weight of 343.41 g/mol. Its IUPAC name is 1-(2,5-dioxo-1-phenylpyrrolidin-3-yl)-1-(furan-2-ylmethyl)-3-methylthiourea.

Molecular Properties

Compound Name1-(2,5-dioxo-1-phenylpyrrolidin-3-yl)-1-(furan-2-ylmethyl)-3-methylthiourea
PubChem CID2869060
Molecular FormulaC17H17N3O3S
Molecular Weight343.41 g/mol
Exact Mass343.10
IUPAC Name1-(2,5-dioxo-1-phenylpyrrolidin-3-yl)-1-(furan-2-ylmethyl)-3-methylthiourea
SMILESCNC(=S)N(Cc1ccco1)C1CC(=O)N(c2ccccc2)C1=O
InChIInChI=1S/C17H17N3O3S/c1-18-17(24)19(11-13-8-5-9-23-13)14-10-15(21)20(16(14)22)12-6-3-2-4-7-12/h2-9,14H,10-11H2,1H3,(H,18,24)
InChIKeyJRQFSJNABYZQGQ-UHFFFAOYSA-N
XLogP1.92
TPSA65.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.41
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-1-(furan-2-ylmethyl)-3-phenylthiourea
CID 3408660
4-[[(3S)-2,5-dioxo-1-phenylpyrrolidin-3-yl]-(furan-2-ylmethyl)amino]-4-oxobutanoate
CID 6973834
1-(furan-2-ylmethyl)-1-[(3S)-1-(4-hexoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-3-phenylthiourea
CID 51445722
N-[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-N-(furan-2-ylmethyl)acetamide
CID 3121019
N-(furan-2-ylmethyl)-N-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-2-phenylacetamide
CID 23802125
N-[(3S)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-N-(furan-2-ylmethyl)propanamide
CID 1364893
N-[2,5-dioxo-1-(4-sulfamoylphenyl)pyrrolidin-3-yl]-N-(furan-2-ylmethyl)acetamide
CID 25036334
N-[(3R)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-N-(furan-2-ylmethyl)propanamide
CID 1109163
N-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-N-(furan-2-ylmethyl)propanamide
CID 2866571
1-[(3R)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-1-[(4-methoxyphenyl)methyl]-3-methylthiourea
CID 1366434
4-[[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-(furan-2-ylmethyl)amino]-4-oxobutanoic acid
CID 4676004
2-fluoro-N-(furan-2-ylmethyl)-N-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]benzamide
CID 23832287

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dioxo-1-phenylpyrrolidin-3-yl)-1-(furan-2-ylmethyl)-3-methylthiourea?
The IUPAC name of 1-(2,5-dioxo-1-phenylpyrrolidin-3-yl)-1-(furan-2-ylmethyl)-3-methylthiourea (CID 2869060) is 1-(2,5-dioxo-1-phenylpyrrolidin-3-yl)-1-(furan-2-ylmethyl)-3-methylthiourea.
What is the SMILES notation for 1-(2,5-dioxo-1-phenylpyrrolidin-3-yl)-1-(furan-2-ylmethyl)-3-methylthiourea?
The canonical SMILES for 1-(2,5-dioxo-1-phenylpyrrolidin-3-yl)-1-(furan-2-ylmethyl)-3-methylthiourea is CNC(=S)N(Cc1ccco1)C1CC(=O)N(c2ccccc2)C1=O.
What is the InChIKey of 1-(2,5-dioxo-1-phenylpyrrolidin-3-yl)-1-(furan-2-ylmethyl)-3-methylthiourea?
The InChIKey is JRQFSJNABYZQGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O3S/c1-18-17(24)19(11-13-8-5-9-23-13)14-10-15(21)20(16(14)22)12-6-3-2-4-7-12/h2-9,14H,10-11H2,1H3,(H,18,24).
What are the key properties of 1-(2,5-dioxo-1-phenylpyrrolidin-3-yl)-1-(furan-2-ylmethyl)-3-methylthiourea?
1-(2,5-dioxo-1-phenylpyrrolidin-3-yl)-1-(furan-2-ylmethyl)-3-methylthiourea has a molecular weight of 343.41 g/mol, XLogP of 1.92, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dioxo-1-phenylpyrrolidin-3-yl)-1-(furan-2-ylmethyl)-3-methylthiourea is sourced from PubChem (CID 2869060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).