1-[(4-chlorophenyl)methyl]-3-ethyl-1-[(3R)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]thiourea

C20H19ClFN3O2S — CID 51389189

IUPAC1-[(4-chlorophenyl)methyl]-3-ethyl-1-[(3R)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]thiourea
SMILESCCNC(=S)N(Cc1ccc(Cl)cc1)[C@@H]1CC(=O)N(c2ccc(F)cc2)C1=O
InChIInChI=1S/C20H19ClFN3O2S/c1-2-23-20(28)24(12-13-3-5-14(21)6-4-13)17-11-18(26)25(19(17)27)16-9-7-15(22)8-10-16/h3-10,17H,2,11-12H2,1H3,(H,23,28)/t17-/m1/s1
InChIKeyLFWNOBMVNDIZNB-QGZVFWFLSA-N
MW419.91 g/mol
LogP3.51
Rot. Bonds5

About 1-[(4-chlorophenyl)methyl]-3-ethyl-1-[(3R)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]thiourea

1-[(4-chlorophenyl)methyl]-3-ethyl-1-[(3R)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]thiourea (PubChem CID 51389189) has the molecular formula C20H19ClFN3O2S and a molecular weight of 419.91 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-3-ethyl-1-[(3R)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]thiourea.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-3-ethyl-1-[(3R)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]thiourea
PubChem CID51389189
Molecular FormulaC20H19ClFN3O2S
Molecular Weight419.91 g/mol
Exact Mass419.09
IUPAC Name1-[(4-chlorophenyl)methyl]-3-ethyl-1-[(3R)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]thiourea
SMILESCCNC(=S)N(Cc1ccc(Cl)cc1)[C@@H]1CC(=O)N(c2ccc(F)cc2)C1=O
InChIInChI=1S/C20H19ClFN3O2S/c1-2-23-20(28)24(12-13-3-5-14(21)6-4-13)17-11-18(26)25(19(17)27)16-9-7-15(22)8-10-16/h3-10,17H,2,11-12H2,1H3,(H,23,28)/t17-/m1/s1
InChIKeyLFWNOBMVNDIZNB-QGZVFWFLSA-N
XLogP3.51
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.91
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-ethyl-1-[(3R)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-1-[(4-methoxyphenyl)methyl]thiourea
CID 1366445
3-ethyl-1-[(3R)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-1-[2-(4-sulfamoylphenyl)ethyl]thiourea
CID 2273391
1-[2-(4-chlorophenyl)ethyl]-3-ethyl-1-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]thiourea
CID 23880294
4-chloro-N-[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-N-[(4-methoxyphenyl)methyl]benzamide
CID 5145093
3-ethyl-1-[(3R)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-1-[2-(4-methoxyphenyl)ethyl]thiourea
CID 98121995
1-(1,3-benzodioxol-5-ylmethyl)-1-[(3S)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-3-methylthiourea
CID 1366439
N-benzyl-N-[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-2-fluorobenzamide
CID 23944461
1-[(3R)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-1-[(4-methoxyphenyl)methyl]-3-methylthiourea
CID 1366434
methyl 4-[3-[benzyl-[(4-chlorophenyl)carbamothioyl]amino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 5167439
N-benzyl-N-[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]butanamide
CID 23859290
N-(2,5-dioxo-1-phenylpyrrolidin-3-yl)-4-fluoro-N-[(4-fluorophenyl)methyl]benzamide
CID 23944483
N-[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-2-methyl-N-[(4-methylphenyl)methyl]benzamide
CID 23860826

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-3-ethyl-1-[(3R)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]thiourea?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-3-ethyl-1-[(3R)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]thiourea (CID 51389189) is 1-[(4-chlorophenyl)methyl]-3-ethyl-1-[(3R)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]thiourea.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-3-ethyl-1-[(3R)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]thiourea?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-3-ethyl-1-[(3R)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]thiourea is CCNC(=S)N(Cc1ccc(Cl)cc1)[C@@H]1CC(=O)N(c2ccc(F)cc2)C1=O.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-3-ethyl-1-[(3R)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]thiourea?
The InChIKey is LFWNOBMVNDIZNB-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H19ClFN3O2S/c1-2-23-20(28)24(12-13-3-5-14(21)6-4-13)17-11-18(26)25(19(17)27)16-9-7-15(22)8-10-16/h3-10,17H,2,11-12H2,1H3,(H,23,28)/t17-/m1/s1.
What are the key properties of 1-[(4-chlorophenyl)methyl]-3-ethyl-1-[(3R)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]thiourea?
1-[(4-chlorophenyl)methyl]-3-ethyl-1-[(3R)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]thiourea has a molecular weight of 419.91 g/mol, XLogP of 3.51, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-3-ethyl-1-[(3R)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]thiourea is sourced from PubChem (CID 51389189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).