methyl 2-[(5-carbamoyl-1-methylpyrazol-4-yl)carbamothioylamino]-5-methylthiophene-3-carboxylate

C13H15N5O3S2 — CID 2209266

IUPACmethyl 2-[(5-carbamoyl-1-methylpyrazol-4-yl)carbamothioylamino]-5-methylthiophene-3-carboxylate
SMILESCOC(=O)c1cc(C)sc1NC(=S)Nc1cnn(C)c1C(N)=O
InChIInChI=1S/C13H15N5O3S2/c1-6-4-7(12(20)21-3)11(23-6)17-13(22)16-8-5-15-18(2)9(8)10(14)19/h4-5H,1-3H3,(H2,14,19)(H2,16,17,22)
InChIKeyMCPCZWVYJLVXJS-UHFFFAOYSA-N
MW353.43 g/mol
LogP1.48
Rot. Bonds4

About methyl 2-[(5-carbamoyl-1-methylpyrazol-4-yl)carbamothioylamino]-5-methylthiophene-3-carboxylate

methyl 2-[(5-carbamoyl-1-methylpyrazol-4-yl)carbamothioylamino]-5-methylthiophene-3-carboxylate (PubChem CID 2209266) has the molecular formula C13H15N5O3S2 and a molecular weight of 353.43 g/mol. Its IUPAC name is methyl 2-[(5-carbamoyl-1-methylpyrazol-4-yl)carbamothioylamino]-5-methylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(5-carbamoyl-1-methylpyrazol-4-yl)carbamothioylamino]-5-methylthiophene-3-carboxylate
PubChem CID2209266
Molecular FormulaC13H15N5O3S2
Molecular Weight353.43 g/mol
Exact Mass353.06
IUPAC Namemethyl 2-[(5-carbamoyl-1-methylpyrazol-4-yl)carbamothioylamino]-5-methylthiophene-3-carboxylate
SMILESCOC(=O)c1cc(C)sc1NC(=S)Nc1cnn(C)c1C(N)=O
InChIInChI=1S/C13H15N5O3S2/c1-6-4-7(12(20)21-3)11(23-6)17-13(22)16-8-5-15-18(2)9(8)10(14)19/h4-5H,1-3H3,(H2,14,19)(H2,16,17,22)
InChIKeyMCPCZWVYJLVXJS-UHFFFAOYSA-N
XLogP1.48
TPSA111.27 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.43
LogP ≤ 51.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

Methyl 3-{[(1-methyl-1H-pyrazol-5-YL)carbonyl]amino}-2-thiophenecarboxylate
CID 6467010
Methyl 3-[(1-ethylpyrazol-3-yl)carbonylamino]thiophene-2-carboxylate
CID 6468769
methyl 4,5-dimethyl-2-{[(1-methyl-1H-pyrazol-5-yl)carbonyl]amino}thiophene-3-carboxylate
CID 573359
ethyl 4,5-dimethyl-2-{[(1-methyl-1H-pyrazol-5-yl)carbonyl]amino}-3-thiophenecarboxylate
CID 747857
methyl 2-{[(3-carbamoyl-1-ethyl-1H-pyrazol-4-yl)carbamothioyl]amino}-5-ethylthiophene-3-carboxylate
CID 2207242
methyl 2-({[2-(4-chloro-1H-pyrazol-1-yl)ethyl]carbamothioyl}amino)-5-methylthiophene-3-carboxylate
CID 2211484
methyl 2-[({[1-(1,3-dimethyl-1H-pyrazol-4-yl)ethyl]amino}carbonothioyl)amino]-5-methyl-3-thiophenecarboxylate
CID 2955454
ethyl 2-(1-ethyl-1H-pyrazole-5-carboxamido)-4,5-dimethylthiophene-3-carboxylate
CID 19475323
methyl 4,5-dimethyl-2-(1-methyl-1H-pyrazole-3-amido)thiophene-3-carboxylate
CID 25284714
ethyl 3-methyl-5-(1-methyl-1H-pyrazole-3-carboxamido)thiophene-2-carboxylate
CID 42110944
methyl 2-{[(1,3-dimethyl-1H-pyrazol-4-yl)carbamothioyl]amino}-5-phenylthiophene-3-carboxylate
CID 1297310
ethyl 2-[({[(1-methyl-1H-pyrazol-3-yl)carbonyl]amino}carbothioyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1027651

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(5-carbamoyl-1-methylpyrazol-4-yl)carbamothioylamino]-5-methylthiophene-3-carboxylate?
The IUPAC name of methyl 2-[(5-carbamoyl-1-methylpyrazol-4-yl)carbamothioylamino]-5-methylthiophene-3-carboxylate (CID 2209266) is methyl 2-[(5-carbamoyl-1-methylpyrazol-4-yl)carbamothioylamino]-5-methylthiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[(5-carbamoyl-1-methylpyrazol-4-yl)carbamothioylamino]-5-methylthiophene-3-carboxylate?
The canonical SMILES for methyl 2-[(5-carbamoyl-1-methylpyrazol-4-yl)carbamothioylamino]-5-methylthiophene-3-carboxylate is COC(=O)c1cc(C)sc1NC(=S)Nc1cnn(C)c1C(N)=O.
What is the InChIKey of methyl 2-[(5-carbamoyl-1-methylpyrazol-4-yl)carbamothioylamino]-5-methylthiophene-3-carboxylate?
The InChIKey is MCPCZWVYJLVXJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5O3S2/c1-6-4-7(12(20)21-3)11(23-6)17-13(22)16-8-5-15-18(2)9(8)10(14)19/h4-5H,1-3H3,(H2,14,19)(H2,16,17,22).
What are the key properties of methyl 2-[(5-carbamoyl-1-methylpyrazol-4-yl)carbamothioylamino]-5-methylthiophene-3-carboxylate?
methyl 2-[(5-carbamoyl-1-methylpyrazol-4-yl)carbamothioylamino]-5-methylthiophene-3-carboxylate has a molecular weight of 353.43 g/mol, XLogP of 1.48, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(5-carbamoyl-1-methylpyrazol-4-yl)carbamothioylamino]-5-methylthiophene-3-carboxylate is sourced from PubChem (CID 2209266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).