1-(1,3-benzodioxol-5-ylmethyl)-1-[(3S)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-3-methylthiourea

C20H18FN3O4S — CID 1366439

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-1-[(3S)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-3-methylthiourea
SMILESCNC(=S)N(Cc1ccc2c(c1)OCO2)[C@H]1CC(=O)N(c2ccc(F)cc2)C1=O
InChIInChI=1S/C20H18FN3O4S/c1-22-20(29)23(10-12-2-7-16-17(8-12)28-11-27-16)15-9-18(25)24(19(15)26)14-5-3-13(21)4-6-14/h2-8,15H,9-11H2,1H3,(H,22,29)/t15-/m0/s1
InChIKeyGKILRKXQXSZIRY-HNNXBMFYSA-N
MW415.45 g/mol
LogP2.19
Rot. Bonds4

About 1-(1,3-benzodioxol-5-ylmethyl)-1-[(3S)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-3-methylthiourea

1-(1,3-benzodioxol-5-ylmethyl)-1-[(3S)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-3-methylthiourea (PubChem CID 1366439) has the molecular formula C20H18FN3O4S and a molecular weight of 415.45 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-1-[(3S)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-3-methylthiourea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-1-[(3S)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-3-methylthiourea
PubChem CID1366439
Molecular FormulaC20H18FN3O4S
Molecular Weight415.45 g/mol
Exact Mass415.10
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-1-[(3S)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-3-methylthiourea
SMILESCNC(=S)N(Cc1ccc2c(c1)OCO2)[C@H]1CC(=O)N(c2ccc(F)cc2)C1=O
InChIInChI=1S/C20H18FN3O4S/c1-22-20(29)23(10-12-2-7-16-17(8-12)28-11-27-16)15-9-18(25)24(19(15)26)14-5-3-13(21)4-6-14/h2-8,15H,9-11H2,1H3,(H,22,29)/t15-/m0/s1
InChIKeyGKILRKXQXSZIRY-HNNXBMFYSA-N
XLogP2.19
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.45
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(1,3-benzodioxol-5-ylmethyl)-1-[(3R)-2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]-3-methylthiourea
CID 98122631
N-(1,3-benzodioxol-5-ylmethyl)-N-[(3S)-2,5-dioxo-1-phenylpyrrolidin-3-yl]acetamide
CID 1036096
1-[(3R)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-1-[(4-methoxyphenyl)methyl]-3-methylthiourea
CID 1366434
N-(1,3-benzodioxol-5-ylmethyl)-N-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-2-phenylacetamide
CID 23915145
N-[1-(4-acetamidophenyl)-2,5-dioxopyrrolidin-3-yl]-N-(1,3-benzodioxol-5-ylmethyl)butanamide
CID 23773012
methyl 4-[3-[1,3-benzodioxol-5-ylmethyl-(4-fluorophenyl)sulfonylamino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23886767
N-[1-(4-acetamidophenyl)-2,5-dioxopyrrolidin-3-yl]-N-(1,3-benzodioxol-5-ylmethyl)-4-methylbenzamide
CID 23803632
1-[(4-chlorophenyl)methyl]-3-ethyl-1-[(3R)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]thiourea
CID 51389189
N-(1,3-benzodioxol-5-ylmethyl)-N-[2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]acetamide
CID 2867351
N-(1,3-benzodioxol-5-ylmethyl)-N-[2,5-dioxo-1-(4-sulfamoylphenyl)pyrrolidin-3-yl]cyclopropanecarboxamide
CID 25043206
[4-[3-[1,3-benzodioxol-5-ylmethyl-(4-methoxybenzoyl)amino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate
CID 23774398
1-(2,5-dioxo-1-phenylpyrrolidin-3-yl)-1-(furan-2-ylmethyl)-3-methylthiourea
CID 2869060

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-1-[(3S)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-3-methylthiourea?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-1-[(3S)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-3-methylthiourea (CID 1366439) is 1-(1,3-benzodioxol-5-ylmethyl)-1-[(3S)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-3-methylthiourea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-1-[(3S)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-3-methylthiourea?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-1-[(3S)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-3-methylthiourea is CNC(=S)N(Cc1ccc2c(c1)OCO2)[C@H]1CC(=O)N(c2ccc(F)cc2)C1=O.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-1-[(3S)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-3-methylthiourea?
The InChIKey is GKILRKXQXSZIRY-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H18FN3O4S/c1-22-20(29)23(10-12-2-7-16-17(8-12)28-11-27-16)15-9-18(25)24(19(15)26)14-5-3-13(21)4-6-14/h2-8,15H,9-11H2,1H3,(H,22,29)/t15-/m0/s1.
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-1-[(3S)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-3-methylthiourea?
1-(1,3-benzodioxol-5-ylmethyl)-1-[(3S)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-3-methylthiourea has a molecular weight of 415.45 g/mol, XLogP of 2.19, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)-1-[(3S)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-3-methylthiourea is sourced from PubChem (CID 1366439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).