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

C19H19FN4O2S2 — CID 19677213

IUPACmethyl 2-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]carbamothioylamino]-4,5-dimethylthiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=S)Nc2cnn(Cc3ccc(F)cc3)c2)sc(C)c1C
InChIInChI=1S/C19H19FN4O2S2/c1-11-12(2)28-17(16(11)18(25)26-3)23-19(27)22-15-8-21-24(10-15)9-13-4-6-14(20)7-5-13/h4-8,10H,9H2,1-3H3,(H2,22,23,27)
InChIKeyBURQLRSJGYLKCZ-UHFFFAOYSA-N
MW418.52 g/mol
LogP4.34
Rot. Bonds5

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

methyl 2-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]carbamothioylamino]-4,5-dimethylthiophene-3-carboxylate (PubChem CID 19677213) has the molecular formula C19H19FN4O2S2 and a molecular weight of 418.52 g/mol. Its IUPAC name is methyl 2-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]carbamothioylamino]-4,5-dimethylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]carbamothioylamino]-4,5-dimethylthiophene-3-carboxylate
PubChem CID19677213
Molecular FormulaC19H19FN4O2S2
Molecular Weight418.52 g/mol
Exact Mass418.09
IUPAC Namemethyl 2-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]carbamothioylamino]-4,5-dimethylthiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=S)Nc2cnn(Cc3ccc(F)cc3)c2)sc(C)c1C
InChIInChI=1S/C19H19FN4O2S2/c1-11-12(2)28-17(16(11)18(25)26-3)23-19(27)22-15-8-21-24(10-15)9-13-4-6-14(20)7-5-13/h4-8,10H,9H2,1-3H3,(H2,22,23,27)
InChIKeyBURQLRSJGYLKCZ-UHFFFAOYSA-N
XLogP4.34
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]carbamothioylamino]-4,5-dimethylthiophene-3-carboxylate?
The IUPAC name of methyl 2-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]carbamothioylamino]-4,5-dimethylthiophene-3-carboxylate (CID 19677213) is methyl 2-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]carbamothioylamino]-4,5-dimethylthiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]carbamothioylamino]-4,5-dimethylthiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]carbamothioylamino]-4,5-dimethylthiophene-3-carboxylate is COC(=O)c1c(NC(=S)Nc2cnn(Cc3ccc(F)cc3)c2)sc(C)c1C.
What is the InChIKey of methyl 2-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]carbamothioylamino]-4,5-dimethylthiophene-3-carboxylate?
The InChIKey is BURQLRSJGYLKCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN4O2S2/c1-11-12(2)28-17(16(11)18(25)26-3)23-19(27)22-15-8-21-24(10-15)9-13-4-6-14(20)7-5-13/h4-8,10H,9H2,1-3H3,(H2,22,23,27).
What are the key properties of methyl 2-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]carbamothioylamino]-4,5-dimethylthiophene-3-carboxylate?
methyl 2-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]carbamothioylamino]-4,5-dimethylthiophene-3-carboxylate has a molecular weight of 418.52 g/mol, XLogP of 4.34, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]carbamothioylamino]-4,5-dimethylthiophene-3-carboxylate is sourced from PubChem (CID 19677213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).