ethyl 4-[[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]carbamothioylamino]benzoate

C20H19ClN4O2S — CID 19344151

IUPACethyl 4-[[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]carbamothioylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=S)Nc2cnn(Cc3cccc(Cl)c3)c2)cc1
InChIInChI=1S/C20H19ClN4O2S/c1-2-27-19(26)15-6-8-17(9-7-15)23-20(28)24-18-11-22-25(13-18)12-14-4-3-5-16(21)10-14/h3-11,13H,2,12H2,1H3,(H2,23,24,28)
InChIKeyHEHAMHHQYNRWOB-UHFFFAOYSA-N
MW414.92 g/mol
LogP4.57
Rot. Bonds6

About ethyl 4-[[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]carbamothioylamino]benzoate

ethyl 4-[[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]carbamothioylamino]benzoate (PubChem CID 19344151) has the molecular formula C20H19ClN4O2S and a molecular weight of 414.92 g/mol. Its IUPAC name is ethyl 4-[[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]carbamothioylamino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]carbamothioylamino]benzoate
PubChem CID19344151
Molecular FormulaC20H19ClN4O2S
Molecular Weight414.92 g/mol
Exact Mass414.09
IUPAC Nameethyl 4-[[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]carbamothioylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=S)Nc2cnn(Cc3cccc(Cl)c3)c2)cc1
InChIInChI=1S/C20H19ClN4O2S/c1-2-27-19(26)15-6-8-17(9-7-15)23-20(28)24-18-11-22-25(13-18)12-14-4-3-5-16(21)10-14/h3-11,13H,2,12H2,1H3,(H2,23,24,28)
InChIKeyHEHAMHHQYNRWOB-UHFFFAOYSA-N
XLogP4.57
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.92
LogP ≤ 54.57
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

1-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-3-ethylthiourea
CID 19344162
1-(3-chlorophenyl)-3-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]thiourea
CID 19344144
ethyl 4-[[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]carbamothioylamino]benzoate
CID 19343957
1-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-3-[1-[(2,6-dichlorophenyl)methyl]pyrazol-4-yl]thiourea
CID 19343051
1-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-3-[1-[(4-ethylphenoxy)methyl]pyrazol-4-yl]thiourea
CID 19344804
1-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-3-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]thiourea
CID 19343653
1-(1-benzylpyrazol-4-yl)-3-[1-[(3-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
CID 19344628
1-(4-ethylphenyl)-3-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]thiourea
CID 19343839
1-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-3-naphthalen-1-ylthiourea
CID 19344135
1-[4-chloro-1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-3-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]thiourea
CID 19403280
1-[1-[(3-chlorophenyl)methyl]pyrazol-3-yl]-3-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]thiourea
CID 19401389
1-(3-chlorophenyl)-3-[1-(ethoxymethyl)pyrazol-4-yl]thiourea
CID 19445925

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]carbamothioylamino]benzoate?
The IUPAC name of ethyl 4-[[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]carbamothioylamino]benzoate (CID 19344151) is ethyl 4-[[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]carbamothioylamino]benzoate.
What is the SMILES notation for ethyl 4-[[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]carbamothioylamino]benzoate?
The canonical SMILES for ethyl 4-[[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]carbamothioylamino]benzoate is CCOC(=O)c1ccc(NC(=S)Nc2cnn(Cc3cccc(Cl)c3)c2)cc1.
What is the InChIKey of ethyl 4-[[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]carbamothioylamino]benzoate?
The InChIKey is HEHAMHHQYNRWOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN4O2S/c1-2-27-19(26)15-6-8-17(9-7-15)23-20(28)24-18-11-22-25(13-18)12-14-4-3-5-16(21)10-14/h3-11,13H,2,12H2,1H3,(H2,23,24,28).
What are the key properties of ethyl 4-[[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]carbamothioylamino]benzoate?
ethyl 4-[[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]carbamothioylamino]benzoate has a molecular weight of 414.92 g/mol, XLogP of 4.57, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]carbamothioylamino]benzoate is sourced from PubChem (CID 19344151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).