[[N-(2-aminosulfanylethyl)-C-[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]carbonimidoyl]amino] (2Z)-2-(methylhydrazinylidene)ethanimidothioate

C21H25ClN8S2 — CID 169235079

IUPAC[[N-(2-aminosulfanylethyl)-C-[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]carbonimidoyl]amino] (2Z)-2-(methylhydrazinylidene)ethanimidothioate
SMILES[H]/N=C(\C=N/NC)SN/C(=N\CCSN)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIInChI=1S/C21H25ClN8S2/c1-25-27-13-19(23)32-29-21(26-11-12-31-24)30-14-18(15-5-3-2-4-6-15)20(28-30)16-7-9-17(22)10-8-16/h2-10,13,18,23,25H,11-12,14,24H2,1H3,(H,26,29)/b23-19+,27-13-
InChIKeyNWSLKCJWDYAHQV-HJOAALCOSA-N
MW489.07 g/mol
LogP3.53
Rot. Bonds7

About [[N-(2-aminosulfanylethyl)-C-[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]carbonimidoyl]amino] (2Z)-2-(methylhydrazinylidene)ethanimidothioate

[[N-(2-aminosulfanylethyl)-C-[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]carbonimidoyl]amino] (2Z)-2-(methylhydrazinylidene)ethanimidothioate (PubChem CID 169235079) has the molecular formula C21H25ClN8S2 and a molecular weight of 489.07 g/mol. Its IUPAC name is [[N-(2-aminosulfanylethyl)-C-[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]carbonimidoyl]amino] (2Z)-2-(methylhydrazinylidene)ethanimidothioate.

Molecular Properties

Compound Name[[N-(2-aminosulfanylethyl)-C-[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]carbonimidoyl]amino] (2Z)-2-(methylhydrazinylidene)ethanimidothioate
PubChem CID169235079
Molecular FormulaC21H25ClN8S2
Molecular Weight489.07 g/mol
Exact Mass488.13
IUPAC Name[[N-(2-aminosulfanylethyl)-C-[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]carbonimidoyl]amino] (2Z)-2-(methylhydrazinylidene)ethanimidothioate
SMILES[H]/N=C(\C=N/NC)SN/C(=N\CCSN)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIInChI=1S/C21H25ClN8S2/c1-25-27-13-19(23)32-29-21(26-11-12-31-24)30-14-18(15-5-3-2-4-6-15)20(28-30)16-7-9-17(22)10-8-16/h2-10,13,18,23,25H,11-12,14,24H2,1H3,(H,26,29)/b23-19+,27-13-
InChIKeyNWSLKCJWDYAHQV-HJOAALCOSA-N
XLogP3.53
TPSA114.25 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.07
LogP ≤ 53.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [[N-(2-aminosulfanylethyl)-C-[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]carbonimidoyl]amino] (2Z)-2-(methylhydrazinylidene)ethanimidothioate 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

N'-(4-aminosulfanylbutyl)-5-(4-chlorophenyl)-N-(4-chlorophenyl)sulfanyl-4-phenyl-3,4-dihydropyrazole-2-carboximidamide
CID 169235559
(4S)-N-(1-aminoethylidene)-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazole-2-carboximidamide
CID 163902489
5-(4-chlorophenyl)-N'-(2-hydroxyethyl)-4-phenyl-N-piperidin-1-ylsulfonyl-3,4-dihydropyrazole-2-carboximidamide
CID 22267396
4-[[C-[(4S)-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-N-(2-sulfamoylethyl)carbonimidoyl]sulfamoyl]benzamide
CID 169235494
(4S)-5-(4-chlorophenyl)-N-(4-chlorophenyl)sulfinyl-N'-methyl-4-phenyl-3,4-dihydropyrazole-2-carboximidamide
CID 70248793
N'-[3-(aminosulfanylamino)cyclobutyl]-5-(4-chlorophenyl)-N-(4-chlorophenyl)sulfanyl-4-phenyl-3,4-dihydropyrazole-2-carboximidamide;ethane
CID 169235205
5-(4-chlorophenyl)-N'-methyl-N-(pentan-3-ylsulfamoyl)-4-phenyl-3,4-dihydropyrazole-2-carboximidamide
CID 22267361
(4R)-5-(4-chlorophenyl)-N-(4-chlorophenyl)sulfonyl-N'-methyl-4-phenyl-3,4-dihydropyrazole-2-carboximidamide
CID 11363773
2-[[[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-[(4-chlorophenyl)sulfonylamino]methylidene]amino]acetamide
CID 42607230
2-[[[(4S)-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-[(4-chlorophenyl)sulfonylamino]methylidene]amino]acetamide
CID 66553203
2-[[[(4-chlorobenzoyl)amino]-[4-phenyl-5-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-2-yl]methylidene]amino]acetic acid
CID 24866397
(4R)-5-(4-chlorophenyl)-N-(4-chlorophenyl)sulfonyl-4-phenyl-N'-(2-sulfamoylpropyl)-3,4-dihydropyrazole-2-carboximidamide
CID 170164544

Frequently Asked Questions

What is the IUPAC name of [[N-(2-aminosulfanylethyl)-C-[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]carbonimidoyl]amino] (2Z)-2-(methylhydrazinylidene)ethanimidothioate?
The IUPAC name of [[N-(2-aminosulfanylethyl)-C-[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]carbonimidoyl]amino] (2Z)-2-(methylhydrazinylidene)ethanimidothioate (CID 169235079) is [[N-(2-aminosulfanylethyl)-C-[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]carbonimidoyl]amino] (2Z)-2-(methylhydrazinylidene)ethanimidothioate.
What is the SMILES notation for [[N-(2-aminosulfanylethyl)-C-[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]carbonimidoyl]amino] (2Z)-2-(methylhydrazinylidene)ethanimidothioate?
The canonical SMILES for [[N-(2-aminosulfanylethyl)-C-[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]carbonimidoyl]amino] (2Z)-2-(methylhydrazinylidene)ethanimidothioate is [H]/N=C(\C=N/NC)SN/C(=N\CCSN)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1.
What is the InChIKey of [[N-(2-aminosulfanylethyl)-C-[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]carbonimidoyl]amino] (2Z)-2-(methylhydrazinylidene)ethanimidothioate?
The InChIKey is NWSLKCJWDYAHQV-HJOAALCOSA-N. The full InChI is InChI=1S/C21H25ClN8S2/c1-25-27-13-19(23)32-29-21(26-11-12-31-24)30-14-18(15-5-3-2-4-6-15)20(28-30)16-7-9-17(22)10-8-16/h2-10,13,18,23,25H,11-12,14,24H2,1H3,(H,26,29)/b23-19+,27-13-.
What are the key properties of [[N-(2-aminosulfanylethyl)-C-[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]carbonimidoyl]amino] (2Z)-2-(methylhydrazinylidene)ethanimidothioate?
[[N-(2-aminosulfanylethyl)-C-[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]carbonimidoyl]amino] (2Z)-2-(methylhydrazinylidene)ethanimidothioate has a molecular weight of 489.07 g/mol, XLogP of 3.53, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [[N-(2-aminosulfanylethyl)-C-[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]carbonimidoyl]amino] (2Z)-2-(methylhydrazinylidene)ethanimidothioate is sourced from PubChem (CID 169235079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).