methyl 2-[[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]carbamothioylamino]-5-phenylthiophene-3-carboxylate

C23H18Cl2N4O2S2 — CID 19679406

IUPACmethyl 2-[[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]carbamothioylamino]-5-phenylthiophene-3-carboxylate
SMILESCOC(=O)c1cc(-c2ccccc2)sc1NC(=S)Nc1cnn(Cc2ccc(Cl)cc2Cl)c1
InChIInChI=1S/C23H18Cl2N4O2S2/c1-31-22(30)18-10-20(14-5-3-2-4-6-14)33-21(18)28-23(32)27-17-11-26-29(13-17)12-15-7-8-16(24)9-19(15)25/h2-11,13H,12H2,1H3,(H2,27,28,32)
InChIKeyFFXODDARQPREPF-UHFFFAOYSA-N
MW517.46 g/mol
LogP6.56
Rot. Bonds6

About methyl 2-[[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]carbamothioylamino]-5-phenylthiophene-3-carboxylate

methyl 2-[[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]carbamothioylamino]-5-phenylthiophene-3-carboxylate (PubChem CID 19679406) has the molecular formula C23H18Cl2N4O2S2 and a molecular weight of 517.46 g/mol. Its IUPAC name is methyl 2-[[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]carbamothioylamino]-5-phenylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]carbamothioylamino]-5-phenylthiophene-3-carboxylate
PubChem CID19679406
Molecular FormulaC23H18Cl2N4O2S2
Molecular Weight517.46 g/mol
Exact Mass516.02
IUPAC Namemethyl 2-[[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]carbamothioylamino]-5-phenylthiophene-3-carboxylate
SMILESCOC(=O)c1cc(-c2ccccc2)sc1NC(=S)Nc1cnn(Cc2ccc(Cl)cc2Cl)c1
InChIInChI=1S/C23H18Cl2N4O2S2/c1-31-22(30)18-10-20(14-5-3-2-4-6-14)33-21(18)28-23(32)27-17-11-26-29(13-17)12-15-7-8-16(24)9-19(15)25/h2-11,13H,12H2,1H3,(H2,27,28,32)
InChIKeyFFXODDARQPREPF-UHFFFAOYSA-N
XLogP6.56
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.46
LogP ≤ 56.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[[4-[(2,5-dichlorophenyl)carbamothioylamino]pyrazol-1-yl]methyl]benzoate
CID 19344649
methyl 2-[[4-[[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]carbamothioylamino]pyrazol-1-yl]methyl]benzoate
CID 19344672
1-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]-3-(2-methoxyphenyl)thiourea
CID 19679341
methyl 5-methyl-2-[[1-[(2-methylphenyl)methyl]pyrazol-4-yl]carbamothioylamino]-4-phenylthiophene-3-carboxylate
CID 19679632
methyl 2-[[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]carbamothioylamino]-5-phenylthiophene-3-carboxylate
CID 3292150
1-(1-benzyl-4-chloropyrazol-3-yl)-3-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]thiourea
CID 19399525
1-(1-benzylpyrazol-4-yl)-3-[1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]thiourea
CID 19397386
1-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]-3-(3-nitrophenyl)thiourea
CID 19679349
methyl 2-[(1-ethyl-5-methylpyrazol-4-yl)methylcarbamothioylamino]-5-phenylthiophene-3-carboxylate
CID 3290629
1-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]-3-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]thiourea
CID 19395047
1-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]-3-(2-methylpropyl)thiourea
CID 19679381
methyl 2-[3-(dimethylamino)propylcarbamothioylamino]-5-phenylthiophene-3-carboxylate
CID 19652027

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]carbamothioylamino]-5-phenylthiophene-3-carboxylate?
The IUPAC name of methyl 2-[[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]carbamothioylamino]-5-phenylthiophene-3-carboxylate (CID 19679406) is methyl 2-[[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]carbamothioylamino]-5-phenylthiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]carbamothioylamino]-5-phenylthiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]carbamothioylamino]-5-phenylthiophene-3-carboxylate is COC(=O)c1cc(-c2ccccc2)sc1NC(=S)Nc1cnn(Cc2ccc(Cl)cc2Cl)c1.
What is the InChIKey of methyl 2-[[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]carbamothioylamino]-5-phenylthiophene-3-carboxylate?
The InChIKey is FFXODDARQPREPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18Cl2N4O2S2/c1-31-22(30)18-10-20(14-5-3-2-4-6-14)33-21(18)28-23(32)27-17-11-26-29(13-17)12-15-7-8-16(24)9-19(15)25/h2-11,13H,12H2,1H3,(H2,27,28,32).
What are the key properties of methyl 2-[[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]carbamothioylamino]-5-phenylthiophene-3-carboxylate?
methyl 2-[[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]carbamothioylamino]-5-phenylthiophene-3-carboxylate has a molecular weight of 517.46 g/mol, XLogP of 6.56, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]carbamothioylamino]-5-phenylthiophene-3-carboxylate is sourced from PubChem (CID 19679406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).