1-(1,3-benzodioxol-5-ylmethyl)-1-[(3R)-2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]-3-methylthiourea

C23H25N3O5S — CID 98122631

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-1-[(3R)-2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]-3-methylthiourea
SMILESCCCOc1ccc(N2C(=O)C[C@@H](N(Cc3ccc4c(c3)OCO4)C(=S)NC)C2=O)cc1
InChIInChI=1S/C23H25N3O5S/c1-3-10-29-17-7-5-16(6-8-17)26-21(27)12-18(22(26)28)25(23(32)24-2)13-15-4-9-19-20(11-15)31-14-30-19/h4-9,11,18H,3,10,12-14H2,1-2H3,(H,24,32)/t18-/m1/s1
InChIKeyJKTLCYGEIZROCX-GOSISDBHSA-N
MW455.54 g/mol
LogP2.84
Rot. Bonds7

About 1-(1,3-benzodioxol-5-ylmethyl)-1-[(3R)-2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]-3-methylthiourea

1-(1,3-benzodioxol-5-ylmethyl)-1-[(3R)-2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]-3-methylthiourea (PubChem CID 98122631) has the molecular formula C23H25N3O5S and a molecular weight of 455.54 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-1-[(3R)-2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]-3-methylthiourea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-1-[(3R)-2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]-3-methylthiourea
PubChem CID98122631
Molecular FormulaC23H25N3O5S
Molecular Weight455.54 g/mol
Exact Mass455.15
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-1-[(3R)-2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]-3-methylthiourea
SMILESCCCOc1ccc(N2C(=O)C[C@@H](N(Cc3ccc4c(c3)OCO4)C(=S)NC)C2=O)cc1
InChIInChI=1S/C23H25N3O5S/c1-3-10-29-17-7-5-16(6-8-17)26-21(27)12-18(22(26)28)25(23(32)24-2)13-15-4-9-19-20(11-15)31-14-30-19/h4-9,11,18H,3,10,12-14H2,1-2H3,(H,24,32)/t18-/m1/s1
InChIKeyJKTLCYGEIZROCX-GOSISDBHSA-N
XLogP2.84
TPSA80.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.54
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-N-[2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]acetamide
CID 2867351
1-(1,3-benzodioxol-5-ylmethyl)-1-[(3S)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-3-methylthiourea
CID 1366439
1-[1-(4-hexoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-1-[(4-methoxyphenyl)methyl]-3-methylthiourea
CID 5140651
1-[(3S)-2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]-3-methyl-1-(2-phenylethyl)thiourea
CID 98370570
(E)-4-[1,3-benzodioxol-5-ylmethyl-[1-(4-hexoxyphenyl)-2,5-dioxopyrrolidin-3-yl]amino]-4-oxobut-2-enoic acid
CID 25246575
(E)-4-[1,3-benzodioxol-5-ylmethyl-[(3S)-1-(4-hexoxyphenyl)-2,5-dioxopyrrolidin-3-yl]amino]-4-oxobut-2-enoic acid
CID 28660319
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-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-4-methylbenzamide
CID 23803634
N-(1,3-benzodioxol-5-ylmethyl)-N-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-2-methylbenzamide
CID 23803585
(3R)-3-(1,3-benzodioxol-5-ylmethylamino)-1-(4-butoxyphenyl)pyrrolidine-2,5-dione
CID 2273409
N-[1-(4-acetamidophenyl)-2,5-dioxopyrrolidin-3-yl]-N-(1,3-benzodioxol-5-ylmethyl)butanamide
CID 23773012
[4-[3-[1,3-benzodioxol-5-ylmethyl-(4-methoxybenzoyl)amino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate
CID 23774398

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-1-[(3R)-2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]-3-methylthiourea?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-1-[(3R)-2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]-3-methylthiourea (CID 98122631) is 1-(1,3-benzodioxol-5-ylmethyl)-1-[(3R)-2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]-3-methylthiourea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-1-[(3R)-2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]-3-methylthiourea?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-1-[(3R)-2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]-3-methylthiourea is CCCOc1ccc(N2C(=O)C[C@@H](N(Cc3ccc4c(c3)OCO4)C(=S)NC)C2=O)cc1.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-1-[(3R)-2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]-3-methylthiourea?
The InChIKey is JKTLCYGEIZROCX-GOSISDBHSA-N. The full InChI is InChI=1S/C23H25N3O5S/c1-3-10-29-17-7-5-16(6-8-17)26-21(27)12-18(22(26)28)25(23(32)24-2)13-15-4-9-19-20(11-15)31-14-30-19/h4-9,11,18H,3,10,12-14H2,1-2H3,(H,24,32)/t18-/m1/s1.
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-1-[(3R)-2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]-3-methylthiourea?
1-(1,3-benzodioxol-5-ylmethyl)-1-[(3R)-2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]-3-methylthiourea has a molecular weight of 455.54 g/mol, XLogP of 2.84, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)-1-[(3R)-2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]-3-methylthiourea is sourced from PubChem (CID 98122631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).