methyl 2-[(C,N-dimethylcarbonimidoyl)amino]-5-methylthiophene-3-carboxylate

C10H14N2O2S — CID 20678900

IUPACmethyl 2-[(C,N-dimethylcarbonimidoyl)amino]-5-methylthiophene-3-carboxylate
SMILESC/N=C(\C)Nc1sc(C)cc1C(=O)OC
InChIInChI=1S/C10H14N2O2S/c1-6-5-8(10(13)14-4)9(15-6)12-7(2)11-3/h5H,1-4H3,(H,11,12)
InChIKeyXZSSODJTXFORAD-UHFFFAOYSA-N
MW226.30 g/mol
LogP2.30
Rot. Bonds2

About methyl 2-[(C,N-dimethylcarbonimidoyl)amino]-5-methylthiophene-3-carboxylate

methyl 2-[(C,N-dimethylcarbonimidoyl)amino]-5-methylthiophene-3-carboxylate (PubChem CID 20678900) has the molecular formula C10H14N2O2S and a molecular weight of 226.30 g/mol. Its IUPAC name is methyl 2-[(C,N-dimethylcarbonimidoyl)amino]-5-methylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(C,N-dimethylcarbonimidoyl)amino]-5-methylthiophene-3-carboxylate
PubChem CID20678900
Molecular FormulaC10H14N2O2S
Molecular Weight226.30 g/mol
Exact Mass226.08
IUPAC Namemethyl 2-[(C,N-dimethylcarbonimidoyl)amino]-5-methylthiophene-3-carboxylate
SMILESC/N=C(\C)Nc1sc(C)cc1C(=O)OC
InChIInChI=1S/C10H14N2O2S/c1-6-5-8(10(13)14-4)9(15-6)12-7(2)11-3/h5H,1-4H3,(H,11,12)
InChIKeyXZSSODJTXFORAD-UHFFFAOYSA-N
XLogP2.30
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.30
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(C,N-dimethylcarbonimidoyl)amino]-5-methylthiophene-3-carboxylate?
The IUPAC name of methyl 2-[(C,N-dimethylcarbonimidoyl)amino]-5-methylthiophene-3-carboxylate (CID 20678900) is methyl 2-[(C,N-dimethylcarbonimidoyl)amino]-5-methylthiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[(C,N-dimethylcarbonimidoyl)amino]-5-methylthiophene-3-carboxylate?
The canonical SMILES for methyl 2-[(C,N-dimethylcarbonimidoyl)amino]-5-methylthiophene-3-carboxylate is C/N=C(\C)Nc1sc(C)cc1C(=O)OC.
What is the InChIKey of methyl 2-[(C,N-dimethylcarbonimidoyl)amino]-5-methylthiophene-3-carboxylate?
The InChIKey is XZSSODJTXFORAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O2S/c1-6-5-8(10(13)14-4)9(15-6)12-7(2)11-3/h5H,1-4H3,(H,11,12).
What are the key properties of methyl 2-[(C,N-dimethylcarbonimidoyl)amino]-5-methylthiophene-3-carboxylate?
methyl 2-[(C,N-dimethylcarbonimidoyl)amino]-5-methylthiophene-3-carboxylate has a molecular weight of 226.30 g/mol, XLogP of 2.30, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(C,N-dimethylcarbonimidoyl)amino]-5-methylthiophene-3-carboxylate is sourced from PubChem (CID 20678900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).