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

C20H21FN4O2S2 — CID 5193074

IUPACmethyl 2-[[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamothioylamino]-5-methylthiophene-3-carboxylate
SMILESCOC(=O)c1cc(C)sc1NC(=S)Nc1c(C)nn(Cc2ccc(F)cc2)c1C
InChIInChI=1S/C20H21FN4O2S2/c1-11-9-16(19(26)27-4)18(29-11)23-20(28)22-17-12(2)24-25(13(17)3)10-14-5-7-15(21)8-6-14/h5-9H,10H2,1-4H3,(H2,22,23,28)
InChIKeyRTMJDEPGAJYQDJ-UHFFFAOYSA-N
MW432.55 g/mol
LogP4.65
Rot. Bonds5

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

methyl 2-[[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamothioylamino]-5-methylthiophene-3-carboxylate (PubChem CID 5193074) has the molecular formula C20H21FN4O2S2 and a molecular weight of 432.55 g/mol. Its IUPAC name is methyl 2-[[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamothioylamino]-5-methylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamothioylamino]-5-methylthiophene-3-carboxylate
PubChem CID5193074
Molecular FormulaC20H21FN4O2S2
Molecular Weight432.55 g/mol
Exact Mass432.11
IUPAC Namemethyl 2-[[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamothioylamino]-5-methylthiophene-3-carboxylate
SMILESCOC(=O)c1cc(C)sc1NC(=S)Nc1c(C)nn(Cc2ccc(F)cc2)c1C
InChIInChI=1S/C20H21FN4O2S2/c1-11-9-16(19(26)27-4)18(29-11)23-20(28)22-17-12(2)24-25(13(17)3)10-14-5-7-15(21)8-6-14/h5-9H,10H2,1-4H3,(H2,22,23,28)
InChIKeyRTMJDEPGAJYQDJ-UHFFFAOYSA-N
XLogP4.65
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.55
LogP ≤ 54.65
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]-3,5-dimethylpyrazol-4-yl]carbamothioylamino]-5-methylthiophene-3-carboxylate?
The IUPAC name of methyl 2-[[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamothioylamino]-5-methylthiophene-3-carboxylate (CID 5193074) is methyl 2-[[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamothioylamino]-5-methylthiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamothioylamino]-5-methylthiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamothioylamino]-5-methylthiophene-3-carboxylate is COC(=O)c1cc(C)sc1NC(=S)Nc1c(C)nn(Cc2ccc(F)cc2)c1C.
What is the InChIKey of methyl 2-[[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamothioylamino]-5-methylthiophene-3-carboxylate?
The InChIKey is RTMJDEPGAJYQDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN4O2S2/c1-11-9-16(19(26)27-4)18(29-11)23-20(28)22-17-12(2)24-25(13(17)3)10-14-5-7-15(21)8-6-14/h5-9H,10H2,1-4H3,(H2,22,23,28).
What are the key properties of methyl 2-[[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamothioylamino]-5-methylthiophene-3-carboxylate?
methyl 2-[[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamothioylamino]-5-methylthiophene-3-carboxylate has a molecular weight of 432.55 g/mol, XLogP of 4.65, 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]-3,5-dimethylpyrazol-4-yl]carbamothioylamino]-5-methylthiophene-3-carboxylate is sourced from PubChem (CID 5193074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).