methyl 2-[[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]carbamothioylamino]-5-ethylthiophene-3-carboxylate

C19H18BrClN4O2S2 — CID 19676891

IUPACmethyl 2-[[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]carbamothioylamino]-5-ethylthiophene-3-carboxylate
SMILESCCc1cc(C(=O)OC)c(NC(=S)Nc2nn(Cc3ccc(Cl)cc3)cc2Br)s1
InChIInChI=1S/C19H18BrClN4O2S2/c1-3-13-8-14(18(26)27-2)17(29-13)23-19(28)22-16-15(20)10-25(24-16)9-11-4-6-12(21)7-5-11/h4-8,10H,3,9H2,1-2H3,(H2,22,23,24,28)
InChIKeyHWNMVFYLDZYMTI-UHFFFAOYSA-N
MW513.87 g/mol
LogP5.57
Rot. Bonds6

About methyl 2-[[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]carbamothioylamino]-5-ethylthiophene-3-carboxylate

methyl 2-[[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]carbamothioylamino]-5-ethylthiophene-3-carboxylate (PubChem CID 19676891) has the molecular formula C19H18BrClN4O2S2 and a molecular weight of 513.87 g/mol. Its IUPAC name is methyl 2-[[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]carbamothioylamino]-5-ethylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]carbamothioylamino]-5-ethylthiophene-3-carboxylate
PubChem CID19676891
Molecular FormulaC19H18BrClN4O2S2
Molecular Weight513.87 g/mol
Exact Mass511.97
IUPAC Namemethyl 2-[[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]carbamothioylamino]-5-ethylthiophene-3-carboxylate
SMILESCCc1cc(C(=O)OC)c(NC(=S)Nc2nn(Cc3ccc(Cl)cc3)cc2Br)s1
InChIInChI=1S/C19H18BrClN4O2S2/c1-3-13-8-14(18(26)27-2)17(29-13)23-19(28)22-16-15(20)10-25(24-16)9-11-4-6-12(21)7-5-11/h4-8,10H,3,9H2,1-2H3,(H2,22,23,24,28)
InChIKeyHWNMVFYLDZYMTI-UHFFFAOYSA-N
XLogP5.57
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.87
LogP ≤ 55.57
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-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]carbamothioylamino]-4,5-dimethylthiophene-3-carboxylate
CID 19676892
1-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-(4-ethylphenyl)thiourea
CID 19393342
dimethyl 5-[[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]carbamothioylamino]-3-methylthiophene-2,4-dicarboxylate
CID 2210797
methyl 2-[(3-chloro-4-fluorophenyl)carbamothioylamino]-5-ethylthiophene-3-carboxylate
CID 17299369
1-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-propan-2-ylthiourea
CID 19394949
1-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-(4-ethylphenyl)thiourea
CID 19397421
1-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-(2-chlorophenyl)thiourea
CID 19676847
methyl 5-ethyl-2-[(4-fluorophenyl)carbamothioylamino]thiophene-3-carboxylate
CID 3296701
methyl 5-ethyl-2-(pyridin-3-ylcarbamothioylamino)thiophene-3-carboxylate
CID 19655555
methyl 5-ethyl-2-(2-methoxyethylcarbamothioylamino)thiophene-3-carboxylate
CID 19652105
methyl 5-ethyl-2-[(4-methyl-2-pyridinyl)carbamothioylamino]thiophene-3-carboxylate
CID 19686050
4-bromo-N-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-1-ethylpyrazole-3-carboxamide
CID 19284270

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]carbamothioylamino]-5-ethylthiophene-3-carboxylate?
The IUPAC name of methyl 2-[[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]carbamothioylamino]-5-ethylthiophene-3-carboxylate (CID 19676891) is methyl 2-[[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]carbamothioylamino]-5-ethylthiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]carbamothioylamino]-5-ethylthiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]carbamothioylamino]-5-ethylthiophene-3-carboxylate is CCc1cc(C(=O)OC)c(NC(=S)Nc2nn(Cc3ccc(Cl)cc3)cc2Br)s1.
What is the InChIKey of methyl 2-[[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]carbamothioylamino]-5-ethylthiophene-3-carboxylate?
The InChIKey is HWNMVFYLDZYMTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrClN4O2S2/c1-3-13-8-14(18(26)27-2)17(29-13)23-19(28)22-16-15(20)10-25(24-16)9-11-4-6-12(21)7-5-11/h4-8,10H,3,9H2,1-2H3,(H2,22,23,24,28).
What are the key properties of methyl 2-[[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]carbamothioylamino]-5-ethylthiophene-3-carboxylate?
methyl 2-[[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]carbamothioylamino]-5-ethylthiophene-3-carboxylate has a molecular weight of 513.87 g/mol, XLogP of 5.57, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]carbamothioylamino]-5-ethylthiophene-3-carboxylate is sourced from PubChem (CID 19676891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).