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

C20H22N4O2S2 — CID 19677971

IUPACmethyl 2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)carbamothioylamino]-5-methylthiophene-3-carboxylate
SMILESCOC(=O)c1cc(C)sc1NC(=S)Nc1c(C)nn(Cc2ccccc2)c1C
InChIInChI=1S/C20H22N4O2S2/c1-12-10-16(19(25)26-4)18(28-12)22-20(27)21-17-13(2)23-24(14(17)3)11-15-8-6-5-7-9-15/h5-10H,11H2,1-4H3,(H2,21,22,27)
InChIKeyKSSUWPNEQNCKTN-UHFFFAOYSA-N
MW414.56 g/mol
LogP4.51
Rot. Bonds5

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

methyl 2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)carbamothioylamino]-5-methylthiophene-3-carboxylate (PubChem CID 19677971) has the molecular formula C20H22N4O2S2 and a molecular weight of 414.56 g/mol. Its IUPAC name is methyl 2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)carbamothioylamino]-5-methylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)carbamothioylamino]-5-methylthiophene-3-carboxylate
PubChem CID19677971
Molecular FormulaC20H22N4O2S2
Molecular Weight414.56 g/mol
Exact Mass414.12
IUPAC Namemethyl 2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)carbamothioylamino]-5-methylthiophene-3-carboxylate
SMILESCOC(=O)c1cc(C)sc1NC(=S)Nc1c(C)nn(Cc2ccccc2)c1C
InChIInChI=1S/C20H22N4O2S2/c1-12-10-16(19(25)26-4)18(28-12)22-20(27)21-17-13(2)23-24(14(17)3)11-15-8-6-5-7-9-15/h5-10H,11H2,1-4H3,(H2,21,22,27)
InChIKeyKSSUWPNEQNCKTN-UHFFFAOYSA-N
XLogP4.51
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.56
LogP ≤ 54.51
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-[[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]carbamothioylamino]-5-phenylthiophene-3-carboxylate
CID 19676957
methyl 2-[(1-benzylpyrazol-3-yl)carbamothioylamino]-5-methylthiophene-3-carboxylate
CID 5193072
ethyl 2-[[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamothioylamino]-5-phenylthiophene-3-carboxylate
CID 19677105
ethyl 5-benzyl-2-[[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]carbamothioylamino]thiophene-3-carboxylate
CID 19676960
1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-(4-methylphenyl)thiourea
CID 19342665
methyl 5-methyl-2-(4-phenylbutylcarbamothioylamino)thiophene-3-carboxylate
CID 19650194
dimethyl 5-[[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamothioylamino]-3-methylthiophene-2,4-dicarboxylate
CID 19677171
1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
CID 19343544
1-[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]-3-phenylthiourea
CID 19344248
1-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-phenylthiourea
CID 19677020
methyl 2-[(3-hydroxyphenyl)carbamothioylamino]-5-methylthiophene-3-carboxylate
CID 17255567
1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-propan-2-ylthiourea
CID 19342709

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)carbamothioylamino]-5-methylthiophene-3-carboxylate?
The IUPAC name of methyl 2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)carbamothioylamino]-5-methylthiophene-3-carboxylate (CID 19677971) is methyl 2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)carbamothioylamino]-5-methylthiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)carbamothioylamino]-5-methylthiophene-3-carboxylate?
The canonical SMILES for methyl 2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)carbamothioylamino]-5-methylthiophene-3-carboxylate is COC(=O)c1cc(C)sc1NC(=S)Nc1c(C)nn(Cc2ccccc2)c1C.
What is the InChIKey of methyl 2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)carbamothioylamino]-5-methylthiophene-3-carboxylate?
The InChIKey is KSSUWPNEQNCKTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O2S2/c1-12-10-16(19(25)26-4)18(28-12)22-20(27)21-17-13(2)23-24(14(17)3)11-15-8-6-5-7-9-15/h5-10H,11H2,1-4H3,(H2,21,22,27).
What are the key properties of methyl 2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)carbamothioylamino]-5-methylthiophene-3-carboxylate?
methyl 2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)carbamothioylamino]-5-methylthiophene-3-carboxylate has a molecular weight of 414.56 g/mol, XLogP of 4.51, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)carbamothioylamino]-5-methylthiophene-3-carboxylate is sourced from PubChem (CID 19677971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).