ethane;methyl 5-(4-chlorophenyl)-N-(3-ethynylphenyl)sulfanyl-4-phenyl-3,4-dihydropyrazole-2-carboximidothioate

C27H26ClN3S2 — CID 169235278

IUPACethane;methyl 5-(4-chlorophenyl)-N-(3-ethynylphenyl)sulfanyl-4-phenyl-3,4-dihydropyrazole-2-carboximidothioate
SMILESC#Cc1cccc(SN=C(SC)N2CC(c3ccccc3)C(c3ccc(Cl)cc3)=N2)c1.CC
InChIInChI=1S/C25H20ClN3S2.C2H6/c1-3-18-8-7-11-22(16-18)31-28-25(30-2)29-17-23(19-9-5-4-6-10-19)24(27-29)20-12-14-21(26)15-13-20;1-2/h1,4-16,23H,17H2,2H3;1-2H3
InChIKeyFWTVKDFCCWRAGB-UHFFFAOYSA-N
MW492.11 g/mol
LogP7.58
Rot. Bonds4

About ethane;methyl 5-(4-chlorophenyl)-N-(3-ethynylphenyl)sulfanyl-4-phenyl-3,4-dihydropyrazole-2-carboximidothioate

ethane;methyl 5-(4-chlorophenyl)-N-(3-ethynylphenyl)sulfanyl-4-phenyl-3,4-dihydropyrazole-2-carboximidothioate (PubChem CID 169235278) has the molecular formula C27H26ClN3S2 and a molecular weight of 492.11 g/mol. Its IUPAC name is ethane;methyl 5-(4-chlorophenyl)-N-(3-ethynylphenyl)sulfanyl-4-phenyl-3,4-dihydropyrazole-2-carboximidothioate.

Molecular Properties

Compound Nameethane;methyl 5-(4-chlorophenyl)-N-(3-ethynylphenyl)sulfanyl-4-phenyl-3,4-dihydropyrazole-2-carboximidothioate
PubChem CID169235278
Molecular FormulaC27H26ClN3S2
Molecular Weight492.11 g/mol
Exact Mass491.13
IUPAC Nameethane;methyl 5-(4-chlorophenyl)-N-(3-ethynylphenyl)sulfanyl-4-phenyl-3,4-dihydropyrazole-2-carboximidothioate
SMILESC#Cc1cccc(SN=C(SC)N2CC(c3ccccc3)C(c3ccc(Cl)cc3)=N2)c1.CC
InChIInChI=1S/C25H20ClN3S2.C2H6/c1-3-18-8-7-11-22(16-18)31-28-25(30-2)29-17-23(19-9-5-4-6-10-19)24(27-29)20-12-14-21(26)15-13-20;1-2/h1,4-16,23H,17H2,2H3;1-2H3
InChIKeyFWTVKDFCCWRAGB-UHFFFAOYSA-N
XLogP7.58
TPSA27.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.11
LogP ≤ 57.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze ethane;methyl 5-(4-chlorophenyl)-N-(3-ethynylphenyl)sulfanyl-4-phenyl-3,4-dihydropyrazole-2-carboximidothioate 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

methyl (2Z)-5-(4-chlorophenyl)-4-phenyl-N-piperidin-1-ylsulfonyl-3,4-dihydropyrazole-2-carboximidothioate
CID 87676091
methyl 5-(4-chlorophenyl)-4-phenyl-N-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydropyrazole-2-carboximidothioate
CID 169235169
5-(4-chlorophenyl)-4-phenyl-N-[4-(trifluoromethyl)phenyl]sulfanyl-3,4-dihydropyrazole-2-carboximidoyl chloride;ethane
CID 169235455
methyl 5-(4-chlorophenyl)-N-[(2-ethylphenyl)sulfamoyl]-4-phenyl-3,4-dihydropyrazole-2-carboximidothioate
CID 69061759
methyl 5-(4-methylphenyl)-N-(2-methyltriazol-4-yl)sulfanyl-4-phenyl-3,4-dihydropyrazole-2-carboximidothioate
CID 169235388
methyl N'-[(Z)-C-[6-(4-chlorophenyl)-5-phenyl-4,5-dihydro-3H-pyridazin-2-yl]-N-[3-(trifluoromethyl)phenyl]sulfanylcarbonimidoyl]carbamimidothioate
CID 169188935
(4S)-5-(4-chlorophenyl)-4-phenyl-N-(4-phenylsulfanylphenyl)-3,4-dihydropyrazole-2-carboxamide
CID 92979239
5-(4-chlorophenyl)-N',N'-dimethyl-4-phenyl-3,4-dihydropyrazole-2-carbohydrazide
CID 50902304
(4S)-N-(1-aminoethylidene)-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazole-2-carboximidamide
CID 163902489
N'-[3-(aminosulfanylamino)cyclobutyl]-5-(4-chlorophenyl)-N-(4-chlorophenyl)sulfanyl-4-phenyl-3,4-dihydropyrazole-2-carboximidamide;ethane
CID 169235205
4-chloro-N-[[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-(2,4,6-trimethylphenyl)methylidene]benzenesulfonamide
CID 66791389
(NZ)-N-[1-[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]propylidene]piperidine-1-sulfonamide
CID 58298408

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 5-(4-chlorophenyl)-N-(3-ethynylphenyl)sulfanyl-4-phenyl-3,4-dihydropyrazole-2-carboximidothioate?
The IUPAC name of ethane;methyl 5-(4-chlorophenyl)-N-(3-ethynylphenyl)sulfanyl-4-phenyl-3,4-dihydropyrazole-2-carboximidothioate (CID 169235278) is ethane;methyl 5-(4-chlorophenyl)-N-(3-ethynylphenyl)sulfanyl-4-phenyl-3,4-dihydropyrazole-2-carboximidothioate.
What is the SMILES notation for ethane;methyl 5-(4-chlorophenyl)-N-(3-ethynylphenyl)sulfanyl-4-phenyl-3,4-dihydropyrazole-2-carboximidothioate?
The canonical SMILES for ethane;methyl 5-(4-chlorophenyl)-N-(3-ethynylphenyl)sulfanyl-4-phenyl-3,4-dihydropyrazole-2-carboximidothioate is C#Cc1cccc(SN=C(SC)N2CC(c3ccccc3)C(c3ccc(Cl)cc3)=N2)c1.CC.
What is the InChIKey of ethane;methyl 5-(4-chlorophenyl)-N-(3-ethynylphenyl)sulfanyl-4-phenyl-3,4-dihydropyrazole-2-carboximidothioate?
The InChIKey is FWTVKDFCCWRAGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClN3S2.C2H6/c1-3-18-8-7-11-22(16-18)31-28-25(30-2)29-17-23(19-9-5-4-6-10-19)24(27-29)20-12-14-21(26)15-13-20;1-2/h1,4-16,23H,17H2,2H3;1-2H3.
What are the key properties of ethane;methyl 5-(4-chlorophenyl)-N-(3-ethynylphenyl)sulfanyl-4-phenyl-3,4-dihydropyrazole-2-carboximidothioate?
ethane;methyl 5-(4-chlorophenyl)-N-(3-ethynylphenyl)sulfanyl-4-phenyl-3,4-dihydropyrazole-2-carboximidothioate has a molecular weight of 492.11 g/mol, XLogP of 7.58, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 5-(4-chlorophenyl)-N-(3-ethynylphenyl)sulfanyl-4-phenyl-3,4-dihydropyrazole-2-carboximidothioate is sourced from PubChem (CID 169235278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).