(4E)-4-(carbamothioylhydrazinylidene)-N,1-bis(4-chloro-2-methylphenyl)-2,5-dioxopyrrolidine-3-carboxamide

C20H17Cl2N5O3S — CID 5388027

IUPAC(4E)-4-(carbamothioylhydrazinylidene)-N,1-bis(4-chloro-2-methylphenyl)-2,5-dioxopyrrolidine-3-carboxamide
SMILESCc1cc(Cl)ccc1NC(=O)C1C(=O)N(c2ccc(Cl)cc2C)C(=O)/C1=N/NC(N)=S
InChIInChI=1S/C20H17Cl2N5O3S/c1-9-7-11(21)3-5-13(9)24-17(28)15-16(25-26-20(23)31)19(30)27(18(15)29)14-6-4-12(22)8-10(14)2/h3-8,15H,1-2H3,(H,24,28)(H3,23,26,31)/b25-16+
InChIKeyMBJQXDBYLCCINT-PCLIKHOPSA-N
MW478.36 g/mol
LogP2.93
Rot. Bonds4

About (4E)-4-(carbamothioylhydrazinylidene)-N,1-bis(4-chloro-2-methylphenyl)-2,5-dioxopyrrolidine-3-carboxamide

(4E)-4-(carbamothioylhydrazinylidene)-N,1-bis(4-chloro-2-methylphenyl)-2,5-dioxopyrrolidine-3-carboxamide (PubChem CID 5388027) has the molecular formula C20H17Cl2N5O3S and a molecular weight of 478.36 g/mol. Its IUPAC name is (4E)-4-(carbamothioylhydrazinylidene)-N,1-bis(4-chloro-2-methylphenyl)-2,5-dioxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(4E)-4-(carbamothioylhydrazinylidene)-N,1-bis(4-chloro-2-methylphenyl)-2,5-dioxopyrrolidine-3-carboxamide
PubChem CID5388027
Molecular FormulaC20H17Cl2N5O3S
Molecular Weight478.36 g/mol
Exact Mass477.04
IUPAC Name(4E)-4-(carbamothioylhydrazinylidene)-N,1-bis(4-chloro-2-methylphenyl)-2,5-dioxopyrrolidine-3-carboxamide
SMILESCc1cc(Cl)ccc1NC(=O)C1C(=O)N(c2ccc(Cl)cc2C)C(=O)/C1=N/NC(N)=S
InChIInChI=1S/C20H17Cl2N5O3S/c1-9-7-11(21)3-5-13(9)24-17(28)15-16(25-26-20(23)31)19(30)27(18(15)29)14-6-4-12(22)8-10(14)2/h3-8,15H,1-2H3,(H,24,28)(H3,23,26,31)/b25-16+
InChIKeyMBJQXDBYLCCINT-PCLIKHOPSA-N
XLogP2.93
TPSA116.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.36
LogP ≤ 52.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(4E)-N,1-bis(4-chloro-2-methylphenyl)-4-hydrazinylidene-2,5-dioxopyrrolidine-3-carboxamide
CID 5387463
(4Z)-4-(carbamothioylhydrazinylidene)-2,5-dioxo-N,1-diphenylpyrrolidine-3-carboxamide
CID 5386883
N-(4-chloro-2-methylphenyl)-1-(2,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 113186061
1-acetyl-N-(4-chloro-2-methylphenyl)piperidine-3-carboxamide
CID 47118469
N-(4-chloro-2-methylphenyl)-1-methyl-5-oxopyrrolidine-2-carboxamide
CID 110687350
N-(4-chloro-2-methylphenyl)-2,5-dioxopyrrolidine-1-carbothioamide
CID 134113920
N-[4-(5-chloro-1,3-dioxoisoindol-2-yl)-3-methylphenyl]acetamide
CID 19169546
4-(azepane-1-carbonyl)-N-(4-chloro-2-methylphenyl)cyclohexane-1-carboxamide
CID 109150231
1-(4-chloro-2-methylphenyl)-3-(2-methylphenyl)urea
CID 108894172
N-(4-chloro-2-methylphenyl)-2,4,5-trimethylbenzamide
CID 100708233
N-(4-chloro-2-methylphenyl)-2,2-difluoroacetamide
CID 103605147
N-[3-[(4-chloro-2-methylphenyl)carbamothioylamino]-4-methylphenyl]acetamide
CID 2796884

Frequently Asked Questions

What is the IUPAC name of (4E)-4-(carbamothioylhydrazinylidene)-N,1-bis(4-chloro-2-methylphenyl)-2,5-dioxopyrrolidine-3-carboxamide?
The IUPAC name of (4E)-4-(carbamothioylhydrazinylidene)-N,1-bis(4-chloro-2-methylphenyl)-2,5-dioxopyrrolidine-3-carboxamide (CID 5388027) is (4E)-4-(carbamothioylhydrazinylidene)-N,1-bis(4-chloro-2-methylphenyl)-2,5-dioxopyrrolidine-3-carboxamide.
What is the SMILES notation for (4E)-4-(carbamothioylhydrazinylidene)-N,1-bis(4-chloro-2-methylphenyl)-2,5-dioxopyrrolidine-3-carboxamide?
The canonical SMILES for (4E)-4-(carbamothioylhydrazinylidene)-N,1-bis(4-chloro-2-methylphenyl)-2,5-dioxopyrrolidine-3-carboxamide is Cc1cc(Cl)ccc1NC(=O)C1C(=O)N(c2ccc(Cl)cc2C)C(=O)/C1=N/NC(N)=S.
What is the InChIKey of (4E)-4-(carbamothioylhydrazinylidene)-N,1-bis(4-chloro-2-methylphenyl)-2,5-dioxopyrrolidine-3-carboxamide?
The InChIKey is MBJQXDBYLCCINT-PCLIKHOPSA-N. The full InChI is InChI=1S/C20H17Cl2N5O3S/c1-9-7-11(21)3-5-13(9)24-17(28)15-16(25-26-20(23)31)19(30)27(18(15)29)14-6-4-12(22)8-10(14)2/h3-8,15H,1-2H3,(H,24,28)(H3,23,26,31)/b25-16+.
What are the key properties of (4E)-4-(carbamothioylhydrazinylidene)-N,1-bis(4-chloro-2-methylphenyl)-2,5-dioxopyrrolidine-3-carboxamide?
(4E)-4-(carbamothioylhydrazinylidene)-N,1-bis(4-chloro-2-methylphenyl)-2,5-dioxopyrrolidine-3-carboxamide has a molecular weight of 478.36 g/mol, XLogP of 2.93, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-(carbamothioylhydrazinylidene)-N,1-bis(4-chloro-2-methylphenyl)-2,5-dioxopyrrolidine-3-carboxamide is sourced from PubChem (CID 5388027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).