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

C19H18BrFN4O2S2 — CID 1294873

IUPACmethyl 2-[[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]carbamothioylamino]-5-ethylthiophene-3-carboxylate
SMILESCCc1cc(C(=O)OC)c(NC(=S)Nc2nn(Cc3ccccc3F)cc2Br)s1
InChIInChI=1S/C19H18BrFN4O2S2/c1-3-12-8-13(18(26)27-2)17(29-12)23-19(28)22-16-14(20)10-25(24-16)9-11-6-4-5-7-15(11)21/h4-8,10H,3,9H2,1-2H3,(H2,22,23,24,28)
InChIKeyNBRPAFSHDHCHRX-UHFFFAOYSA-N
MW497.42 g/mol
LogP5.05
Rot. Bonds6

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

methyl 2-[[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]carbamothioylamino]-5-ethylthiophene-3-carboxylate (PubChem CID 1294873) has the molecular formula C19H18BrFN4O2S2 and a molecular weight of 497.42 g/mol. Its IUPAC name is methyl 2-[[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]carbamothioylamino]-5-ethylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]carbamothioylamino]-5-ethylthiophene-3-carboxylate
PubChem CID1294873
Molecular FormulaC19H18BrFN4O2S2
Molecular Weight497.42 g/mol
Exact Mass496.00
IUPAC Namemethyl 2-[[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]carbamothioylamino]-5-ethylthiophene-3-carboxylate
SMILESCCc1cc(C(=O)OC)c(NC(=S)Nc2nn(Cc3ccccc3F)cc2Br)s1
InChIInChI=1S/C19H18BrFN4O2S2/c1-3-12-8-13(18(26)27-2)17(29-12)23-19(28)22-16-14(20)10-25(24-16)9-11-6-4-5-7-15(11)21/h4-8,10H,3,9H2,1-2H3,(H2,22,23,24,28)
InChIKeyNBRPAFSHDHCHRX-UHFFFAOYSA-N
XLogP5.05
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.42
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 2-[[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]carbamothioylamino]-5-ethylthiophene-3-carboxylate with MolForge

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Related Compounds

3-[3-(1-Benzyl-1H-pyrazol-3-yl)-ureido]-5-tert-butyl-thiophene-2-carboxylic acid methyl ester
CID 44326530
methyl 2-{[(1-methyl-1H-pyrazol-3-yl)carbamothioyl]amino}-5-phenylthiophene-3-carboxylate
CID 1295382
methyl 2-{[(1-methyl-1H-pyrazol-3-yl)carbamothioyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2207123
methyl 4-ethyl-5-methyl-2-({[1-(pentafluorobenzyl)-1H-pyrazol-3-yl]carbamothioyl}amino)thiophene-3-carboxylate
CID 2211171
methyl 5-(dimethylcarbamoyl)-4-methyl-2-({[1-(pentafluorobenzyl)-1H-pyrazol-3-yl]carbamothioyl}amino)thiophene-3-carboxylate
CID 2211576
Ethyl 2-{[({1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl}amino)thioxomethyl]amino}-5-phenylthiophene-3-carboxylate
CID 3290617
methyl 2-({[1-(2-chloro-6-fluorobenzyl)-1H-pyrazol-3-yl]carbamothioyl}amino)-5-phenylthiophene-3-carboxylate
CID 3292150
Methyl 4-ethyl-2-{[({1-[(2-fluorophenyl)methyl]pyrazol-3-yl}amino)thioxomethyl]amino}-5-methylthiophene-3-carboxylate
CID 5186733
Methyl 5-ethyl-2-[[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamothioylamino]thiophene-3-carboxylate
CID 19677156
Methyl 2-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]carbamothioylamino]-5-methylthiophene-3-carboxylate
CID 19677211
Methyl 5-ethyl-2-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]carbamothioylamino]thiophene-3-carboxylate
CID 19677212
Methyl 2-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]carbamothioylamino]-4,5-dimethylthiophene-3-carboxylate
CID 19677213

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]carbamothioylamino]-5-ethylthiophene-3-carboxylate?
The IUPAC name of methyl 2-[[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]carbamothioylamino]-5-ethylthiophene-3-carboxylate (CID 1294873) is methyl 2-[[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]carbamothioylamino]-5-ethylthiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]carbamothioylamino]-5-ethylthiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]carbamothioylamino]-5-ethylthiophene-3-carboxylate is CCc1cc(C(=O)OC)c(NC(=S)Nc2nn(Cc3ccccc3F)cc2Br)s1.
What is the InChIKey of methyl 2-[[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]carbamothioylamino]-5-ethylthiophene-3-carboxylate?
The InChIKey is NBRPAFSHDHCHRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrFN4O2S2/c1-3-12-8-13(18(26)27-2)17(29-12)23-19(28)22-16-14(20)10-25(24-16)9-11-6-4-5-7-15(11)21/h4-8,10H,3,9H2,1-2H3,(H2,22,23,24,28).
What are the key properties of methyl 2-[[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]carbamothioylamino]-5-ethylthiophene-3-carboxylate?
methyl 2-[[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]carbamothioylamino]-5-ethylthiophene-3-carboxylate has a molecular weight of 497.42 g/mol, XLogP of 5.05, 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-[(2-fluorophenyl)methyl]pyrazol-3-yl]carbamothioylamino]-5-ethylthiophene-3-carboxylate is sourced from PubChem (CID 1294873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).