1-[(3S)-2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]-3-methyl-1-(2-phenylethyl)thiourea

C23H27N3O3S — CID 98370570

IUPAC1-[(3S)-2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]-3-methyl-1-(2-phenylethyl)thiourea
SMILESCCCOc1ccc(N2C(=O)C[C@H](N(CCc3ccccc3)C(=S)NC)C2=O)cc1
InChIInChI=1S/C23H27N3O3S/c1-3-15-29-19-11-9-18(10-12-19)26-21(27)16-20(22(26)28)25(23(30)24-2)14-13-17-7-5-4-6-8-17/h4-12,20H,3,13-16H2,1-2H3,(H,24,30)/t20-/m0/s1
InChIKeyDDWMIXMEEHBTSD-FQEVSTJZSA-N
MW425.55 g/mol
LogP3.16
Rot. Bonds8

About 1-[(3S)-2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]-3-methyl-1-(2-phenylethyl)thiourea

1-[(3S)-2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]-3-methyl-1-(2-phenylethyl)thiourea (PubChem CID 98370570) has the molecular formula C23H27N3O3S and a molecular weight of 425.55 g/mol. Its IUPAC name is 1-[(3S)-2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]-3-methyl-1-(2-phenylethyl)thiourea.

Molecular Properties

Compound Name1-[(3S)-2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]-3-methyl-1-(2-phenylethyl)thiourea
PubChem CID98370570
Molecular FormulaC23H27N3O3S
Molecular Weight425.55 g/mol
Exact Mass425.18
IUPAC Name1-[(3S)-2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]-3-methyl-1-(2-phenylethyl)thiourea
SMILESCCCOc1ccc(N2C(=O)C[C@H](N(CCc3ccccc3)C(=S)NC)C2=O)cc1
InChIInChI=1S/C23H27N3O3S/c1-3-15-29-19-11-9-18(10-12-19)26-21(27)16-20(22(26)28)25(23(30)24-2)14-13-17-7-5-4-6-8-17/h4-12,20H,3,13-16H2,1-2H3,(H,24,30)/t20-/m0/s1
InChIKeyDDWMIXMEEHBTSD-FQEVSTJZSA-N
XLogP3.16
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.55
LogP ≤ 53.16
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-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-1-[2-(4-methoxyphenyl)ethyl]-3-methylthiourea
CID 2868998
(E)-4-[[(3R)-2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]-(2-phenylethyl)amino]-4-oxobut-2-enoate
CID 7099169
N-[(3R)-2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]-N-[2-(4-methoxyphenyl)ethyl]benzamide
CID 41021064
N-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-N-(2-phenylethyl)butanamide
CID 23915169
(E)-4-[[(3R)-1-(4-butoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-(2-phenylethyl)amino]-4-oxobut-2-enoic acid
CID 40785418
1-(1,3-benzodioxol-5-ylmethyl)-1-[(3R)-2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]-3-methylthiourea
CID 98122631
methyl 4-[(3S)-3-[2-(4-methoxyphenyl)ethyl-(methylcarbamothioyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 26737158
1-[1-(4-hexoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-1-[(4-methoxyphenyl)methyl]-3-methylthiourea
CID 5140651
1-[2-(3,4-dimethoxyphenyl)ethyl]-1-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-3-methylthiourea
CID 2868987
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]benzamide
CID 3851775
3-ethyl-1-[(3R)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-1-[2-(4-methoxyphenyl)ethyl]thiourea
CID 98121995
methyl 4-[(3S)-2,5-dioxo-3-[phenylcarbamothioyl(2-phenylethyl)amino]pyrrolidin-1-yl]benzoate
CID 98123326

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]-3-methyl-1-(2-phenylethyl)thiourea?
The IUPAC name of 1-[(3S)-2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]-3-methyl-1-(2-phenylethyl)thiourea (CID 98370570) is 1-[(3S)-2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]-3-methyl-1-(2-phenylethyl)thiourea.
What is the SMILES notation for 1-[(3S)-2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]-3-methyl-1-(2-phenylethyl)thiourea?
The canonical SMILES for 1-[(3S)-2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]-3-methyl-1-(2-phenylethyl)thiourea is CCCOc1ccc(N2C(=O)C[C@H](N(CCc3ccccc3)C(=S)NC)C2=O)cc1.
What is the InChIKey of 1-[(3S)-2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]-3-methyl-1-(2-phenylethyl)thiourea?
The InChIKey is DDWMIXMEEHBTSD-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H27N3O3S/c1-3-15-29-19-11-9-18(10-12-19)26-21(27)16-20(22(26)28)25(23(30)24-2)14-13-17-7-5-4-6-8-17/h4-12,20H,3,13-16H2,1-2H3,(H,24,30)/t20-/m0/s1.
What are the key properties of 1-[(3S)-2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]-3-methyl-1-(2-phenylethyl)thiourea?
1-[(3S)-2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]-3-methyl-1-(2-phenylethyl)thiourea has a molecular weight of 425.55 g/mol, XLogP of 3.16, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]-3-methyl-1-(2-phenylethyl)thiourea is sourced from PubChem (CID 98370570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).