methyl 2-[[4-[(2,5-dichlorophenyl)carbamothioylamino]pyrazol-1-yl]methyl]benzoate

C19H16Cl2N4O2S — CID 19344649

IUPACmethyl 2-[[4-[(2,5-dichlorophenyl)carbamothioylamino]pyrazol-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccccc1Cn1cc(NC(=S)Nc2cc(Cl)ccc2Cl)cn1
InChIInChI=1S/C19H16Cl2N4O2S/c1-27-18(26)15-5-3-2-4-12(15)10-25-11-14(9-22-25)23-19(28)24-17-8-13(20)6-7-16(17)21/h2-9,11H,10H2,1H3,(H2,23,24,28)
InChIKeyFCAZJLPGAGYMMA-UHFFFAOYSA-N
MW435.34 g/mol
LogP4.83
Rot. Bonds5

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

methyl 2-[[4-[(2,5-dichlorophenyl)carbamothioylamino]pyrazol-1-yl]methyl]benzoate (PubChem CID 19344649) has the molecular formula C19H16Cl2N4O2S and a molecular weight of 435.34 g/mol. Its IUPAC name is methyl 2-[[4-[(2,5-dichlorophenyl)carbamothioylamino]pyrazol-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[[4-[(2,5-dichlorophenyl)carbamothioylamino]pyrazol-1-yl]methyl]benzoate
PubChem CID19344649
Molecular FormulaC19H16Cl2N4O2S
Molecular Weight435.34 g/mol
Exact Mass434.04
IUPAC Namemethyl 2-[[4-[(2,5-dichlorophenyl)carbamothioylamino]pyrazol-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccccc1Cn1cc(NC(=S)Nc2cc(Cl)ccc2Cl)cn1
InChIInChI=1S/C19H16Cl2N4O2S/c1-27-18(26)15-5-3-2-4-12(15)10-25-11-14(9-22-25)23-19(28)24-17-8-13(20)6-7-16(17)21/h2-9,11H,10H2,1H3,(H2,23,24,28)
InChIKeyFCAZJLPGAGYMMA-UHFFFAOYSA-N
XLogP4.83
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.34
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[[4-[[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]carbamothioylamino]pyrazol-1-yl]methyl]benzoate
CID 19344672
methyl 2-[[4-[(2,5-dimethylphenyl)carbamothioylamino]pyrazol-1-yl]methyl]benzoate
CID 19344659
methyl 2-[[4-(naphthalen-1-ylcarbamothioylamino)pyrazol-1-yl]methyl]benzoate
CID 19344638
methyl 2-[[4-[(2-chlorobenzoyl)amino]pyrazol-1-yl]methyl]benzoate
CID 19402203
methyl 2-[[4-[(5-chloro-2-methoxybenzoyl)amino]pyrazol-1-yl]methyl]benzoate
CID 19402411
methyl 2-[[4-[(2-ethoxyphenyl)carbamothioylamino]pyrazol-1-yl]methyl]benzoate
CID 19344655
1-(2,5-dichlorophenyl)-3-[1-(methoxymethyl)pyrazol-4-yl]thiourea
CID 19445621
1-(2,5-dichlorophenyl)-3-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]thiourea
CID 19445884
1-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]-3-(2-methoxyphenyl)thiourea
CID 19679341
methyl 2-[[4-[[2-(4-chlorophenoxy)acetyl]amino]pyrazol-1-yl]methyl]benzoate
CID 19400604
methyl 2-[[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]carbamothioylamino]-5-phenylthiophene-3-carboxylate
CID 19679406
1-(4-bromo-2-chlorophenyl)-3-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]thiourea
CID 19679605

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[(2,5-dichlorophenyl)carbamothioylamino]pyrazol-1-yl]methyl]benzoate?
The IUPAC name of methyl 2-[[4-[(2,5-dichlorophenyl)carbamothioylamino]pyrazol-1-yl]methyl]benzoate (CID 19344649) is methyl 2-[[4-[(2,5-dichlorophenyl)carbamothioylamino]pyrazol-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 2-[[4-[(2,5-dichlorophenyl)carbamothioylamino]pyrazol-1-yl]methyl]benzoate?
The canonical SMILES for methyl 2-[[4-[(2,5-dichlorophenyl)carbamothioylamino]pyrazol-1-yl]methyl]benzoate is COC(=O)c1ccccc1Cn1cc(NC(=S)Nc2cc(Cl)ccc2Cl)cn1.
What is the InChIKey of methyl 2-[[4-[(2,5-dichlorophenyl)carbamothioylamino]pyrazol-1-yl]methyl]benzoate?
The InChIKey is FCAZJLPGAGYMMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16Cl2N4O2S/c1-27-18(26)15-5-3-2-4-12(15)10-25-11-14(9-22-25)23-19(28)24-17-8-13(20)6-7-16(17)21/h2-9,11H,10H2,1H3,(H2,23,24,28).
What are the key properties of methyl 2-[[4-[(2,5-dichlorophenyl)carbamothioylamino]pyrazol-1-yl]methyl]benzoate?
methyl 2-[[4-[(2,5-dichlorophenyl)carbamothioylamino]pyrazol-1-yl]methyl]benzoate has a molecular weight of 435.34 g/mol, XLogP of 4.83, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-[(2,5-dichlorophenyl)carbamothioylamino]pyrazol-1-yl]methyl]benzoate is sourced from PubChem (CID 19344649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).