methyl 2-[(1-benzylpyrazol-3-yl)carbamothioylamino]-5-methylthiophene-3-carboxylate

C18H18N4O2S2 — CID 5193072

IUPACmethyl 2-[(1-benzylpyrazol-3-yl)carbamothioylamino]-5-methylthiophene-3-carboxylate
SMILESCOC(=O)c1cc(C)sc1NC(=S)Nc1ccn(Cc2ccccc2)n1
InChIInChI=1S/C18H18N4O2S2/c1-12-10-14(17(23)24-2)16(26-12)20-18(25)19-15-8-9-22(21-15)11-13-6-4-3-5-7-13/h3-10H,11H2,1-2H3,(H2,19,20,21,25)
InChIKeyRABZPYKFAJIEGN-UHFFFAOYSA-N
MW386.50 g/mol
LogP3.90
Rot. Bonds5

About methyl 2-[(1-benzylpyrazol-3-yl)carbamothioylamino]-5-methylthiophene-3-carboxylate

methyl 2-[(1-benzylpyrazol-3-yl)carbamothioylamino]-5-methylthiophene-3-carboxylate (PubChem CID 5193072) has the molecular formula C18H18N4O2S2 and a molecular weight of 386.50 g/mol. Its IUPAC name is methyl 2-[(1-benzylpyrazol-3-yl)carbamothioylamino]-5-methylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(1-benzylpyrazol-3-yl)carbamothioylamino]-5-methylthiophene-3-carboxylate
PubChem CID5193072
Molecular FormulaC18H18N4O2S2
Molecular Weight386.50 g/mol
Exact Mass386.09
IUPAC Namemethyl 2-[(1-benzylpyrazol-3-yl)carbamothioylamino]-5-methylthiophene-3-carboxylate
SMILESCOC(=O)c1cc(C)sc1NC(=S)Nc1ccn(Cc2ccccc2)n1
InChIInChI=1S/C18H18N4O2S2/c1-12-10-14(17(23)24-2)16(26-12)20-18(25)19-15-8-9-22(21-15)11-13-6-4-3-5-7-13/h3-10H,11H2,1-2H3,(H2,19,20,21,25)
InChIKeyRABZPYKFAJIEGN-UHFFFAOYSA-N
XLogP3.90
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.50
LogP ≤ 53.90
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 5-benzyl-2-[[1-[(2-methylphenyl)methyl]pyrazol-3-yl]carbamothioylamino]thiophene-3-carboxylate
CID 19677280
methyl 2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)carbamothioylamino]-5-methylthiophene-3-carboxylate
CID 19677971
ethyl 2-[[1-[(4-methylphenyl)methyl]pyrazol-3-yl]carbamothioylamino]-5-phenylthiophene-3-carboxylate
CID 19677009
methyl 2-[[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]carbamothioylamino]-5-phenylthiophene-3-carboxylate
CID 3292150
methyl 5-methyl-2-(4-phenylbutylcarbamothioylamino)thiophene-3-carboxylate
CID 19650194
methyl 4,5-dimethyl-2-[[1-[(2-methylphenyl)methyl]pyrazol-3-yl]carbamothioylamino]thiophene-3-carboxylate
CID 19677270
methyl 2-(benzhydrylcarbamothioylamino)-5-methylthiophene-3-carboxylate
CID 19651973
1-(1-benzylpyrazol-3-yl)-3-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]thiourea
CID 19395285
1-(1-benzylpyrazol-3-yl)-3-(2-ethylphenyl)thiourea
CID 17268305
1-(1-benzylpyrazol-3-yl)-3-(4-fluorophenyl)thiourea
CID 17284114
methyl 5-methyl-2-(pyridin-4-ylmethylcarbamothioylamino)thiophene-3-carboxylate
CID 4507962
methyl 2-[(2-bromophenyl)methylcarbamothioylamino]-5-methylthiophene-3-carboxylate
CID 1247115

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1-benzylpyrazol-3-yl)carbamothioylamino]-5-methylthiophene-3-carboxylate?
The IUPAC name of methyl 2-[(1-benzylpyrazol-3-yl)carbamothioylamino]-5-methylthiophene-3-carboxylate (CID 5193072) is methyl 2-[(1-benzylpyrazol-3-yl)carbamothioylamino]-5-methylthiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[(1-benzylpyrazol-3-yl)carbamothioylamino]-5-methylthiophene-3-carboxylate?
The canonical SMILES for methyl 2-[(1-benzylpyrazol-3-yl)carbamothioylamino]-5-methylthiophene-3-carboxylate is COC(=O)c1cc(C)sc1NC(=S)Nc1ccn(Cc2ccccc2)n1.
What is the InChIKey of methyl 2-[(1-benzylpyrazol-3-yl)carbamothioylamino]-5-methylthiophene-3-carboxylate?
The InChIKey is RABZPYKFAJIEGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O2S2/c1-12-10-14(17(23)24-2)16(26-12)20-18(25)19-15-8-9-22(21-15)11-13-6-4-3-5-7-13/h3-10H,11H2,1-2H3,(H2,19,20,21,25).
What are the key properties of methyl 2-[(1-benzylpyrazol-3-yl)carbamothioylamino]-5-methylthiophene-3-carboxylate?
methyl 2-[(1-benzylpyrazol-3-yl)carbamothioylamino]-5-methylthiophene-3-carboxylate has a molecular weight of 386.50 g/mol, XLogP of 3.90, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1-benzylpyrazol-3-yl)carbamothioylamino]-5-methylthiophene-3-carboxylate is sourced from PubChem (CID 5193072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).