2-[anilino-[1-(4-bromo-2-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylmethylidene]propanedinitrile

C20H12BrClN4O2S — CID 23102135

IUPAC2-[anilino-[1-(4-bromo-2-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylmethylidene]propanedinitrile
SMILESN#CC(C#N)=C(Nc1ccccc1)SC1CC(=O)N(c2ccc(Br)cc2Cl)C1=O
InChIInChI=1S/C20H12BrClN4O2S/c21-13-6-7-16(15(22)8-13)26-18(27)9-17(20(26)28)29-19(12(10-23)11-24)25-14-4-2-1-3-5-14/h1-8,17,25H,9H2
InChIKeyDYADATLDPFFPTC-UHFFFAOYSA-N
MW487.77 g/mol
LogP4.84
Rot. Bonds5

About 2-[anilino-[1-(4-bromo-2-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylmethylidene]propanedinitrile

2-[anilino-[1-(4-bromo-2-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylmethylidene]propanedinitrile (PubChem CID 23102135) has the molecular formula C20H12BrClN4O2S and a molecular weight of 487.77 g/mol. Its IUPAC name is 2-[anilino-[1-(4-bromo-2-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylmethylidene]propanedinitrile.

Molecular Properties

Compound Name2-[anilino-[1-(4-bromo-2-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylmethylidene]propanedinitrile
PubChem CID23102135
Molecular FormulaC20H12BrClN4O2S
Molecular Weight487.77 g/mol
Exact Mass485.96
IUPAC Name2-[anilino-[1-(4-bromo-2-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylmethylidene]propanedinitrile
SMILESN#CC(C#N)=C(Nc1ccccc1)SC1CC(=O)N(c2ccc(Br)cc2Cl)C1=O
InChIInChI=1S/C20H12BrClN4O2S/c21-13-6-7-16(15(22)8-13)26-18(27)9-17(20(26)28)29-19(12(10-23)11-24)25-14-4-2-1-3-5-14/h1-8,17,25H,9H2
InChIKeyDYADATLDPFFPTC-UHFFFAOYSA-N
XLogP4.84
TPSA96.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.77
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[anilino-[1-(4-bromo-2-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylmethylidene]propanedinitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[anilino-[(3S)-1-(2,4-dibromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylmethylidene]propanedinitrile
CID 99129304
2-[anilino-[1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylmethylidene]propanedinitrile
CID 23102145
2-[anilino-[(3R)-1-[(6S)-3-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,5-dioxopyrrolidin-3-yl]sulfanylmethylidene]propanedinitrile
CID 99129235
[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl] N,N'-diphenylcarbamimidothioate
CID 2833598
(3S)-3-anilino-1-(2,4-dichlorophenyl)pyrrolidine-2,5-dione
CID 93235147
1-[4-[1-(3,4-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-3-phenylurea
CID 23101822
1-[4-[(3R)-1-(3,4-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-3-phenylthiourea
CID 99128949
[(3S)-1-(2,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl] N-cyano-N'-phenylcarbamimidothioate
CID 99129024
[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl] N-(3-chloro-4-methylphenyl)-N'-methylcarbamimidothioate
CID 3126854
1-[4-[1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-3-phenylurea
CID 19059067
N-(4-bromophenyl)-2-[(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl]sulfanylacetamide
CID 1070809
3-(4-bromoanilino)-1-(2-chlorophenyl)pyrrolidine-2,5-dione
CID 43844787

Frequently Asked Questions

What is the IUPAC name of 2-[anilino-[1-(4-bromo-2-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylmethylidene]propanedinitrile?
The IUPAC name of 2-[anilino-[1-(4-bromo-2-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylmethylidene]propanedinitrile (CID 23102135) is 2-[anilino-[1-(4-bromo-2-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylmethylidene]propanedinitrile.
What is the SMILES notation for 2-[anilino-[1-(4-bromo-2-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylmethylidene]propanedinitrile?
The canonical SMILES for 2-[anilino-[1-(4-bromo-2-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylmethylidene]propanedinitrile is N#CC(C#N)=C(Nc1ccccc1)SC1CC(=O)N(c2ccc(Br)cc2Cl)C1=O.
What is the InChIKey of 2-[anilino-[1-(4-bromo-2-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylmethylidene]propanedinitrile?
The InChIKey is DYADATLDPFFPTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12BrClN4O2S/c21-13-6-7-16(15(22)8-13)26-18(27)9-17(20(26)28)29-19(12(10-23)11-24)25-14-4-2-1-3-5-14/h1-8,17,25H,9H2.
What are the key properties of 2-[anilino-[1-(4-bromo-2-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylmethylidene]propanedinitrile?
2-[anilino-[1-(4-bromo-2-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylmethylidene]propanedinitrile has a molecular weight of 487.77 g/mol, XLogP of 4.84, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[anilino-[1-(4-bromo-2-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylmethylidene]propanedinitrile is sourced from PubChem (CID 23102135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).