ethyl 2-(methylcarbamothioylamino)-4-phenylthiophene-3-carboxylate

C15H16N2O2S2 — CID 3076847

IUPACethyl 2-(methylcarbamothioylamino)-4-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)csc1NC(=S)NC
InChIInChI=1S/C15H16N2O2S2/c1-3-19-14(18)12-11(10-7-5-4-6-8-10)9-21-13(12)17-15(20)16-2/h4-9H,3H2,1-2H3,(H2,16,17,20)
InChIKeyGHUNMSMWUMHIJJ-UHFFFAOYSA-N
MW320.44 g/mol
LogP3.51
Rot. Bonds4

About ethyl 2-(methylcarbamothioylamino)-4-phenylthiophene-3-carboxylate

ethyl 2-(methylcarbamothioylamino)-4-phenylthiophene-3-carboxylate (PubChem CID 3076847) has the molecular formula C15H16N2O2S2 and a molecular weight of 320.44 g/mol. Its IUPAC name is ethyl 2-(methylcarbamothioylamino)-4-phenylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(methylcarbamothioylamino)-4-phenylthiophene-3-carboxylate
PubChem CID3076847
Molecular FormulaC15H16N2O2S2
Molecular Weight320.44 g/mol
Exact Mass320.07
IUPAC Nameethyl 2-(methylcarbamothioylamino)-4-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)csc1NC(=S)NC
InChIInChI=1S/C15H16N2O2S2/c1-3-19-14(18)12-11(10-7-5-4-6-8-10)9-21-13(12)17-15(20)16-2/h4-9H,3H2,1-2H3,(H2,16,17,20)
InChIKeyGHUNMSMWUMHIJJ-UHFFFAOYSA-N
XLogP3.51
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.44
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 ethyl 2-(methylcarbamothioylamino)-4-phenylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-(methylcarbamothioylamino)-4-phenylthiophene-3-carboxylate (CID 3076847) is ethyl 2-(methylcarbamothioylamino)-4-phenylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-(methylcarbamothioylamino)-4-phenylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-(methylcarbamothioylamino)-4-phenylthiophene-3-carboxylate is CCOC(=O)c1c(-c2ccccc2)csc1NC(=S)NC.
What is the InChIKey of ethyl 2-(methylcarbamothioylamino)-4-phenylthiophene-3-carboxylate?
The InChIKey is GHUNMSMWUMHIJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O2S2/c1-3-19-14(18)12-11(10-7-5-4-6-8-10)9-21-13(12)17-15(20)16-2/h4-9H,3H2,1-2H3,(H2,16,17,20).
What are the key properties of ethyl 2-(methylcarbamothioylamino)-4-phenylthiophene-3-carboxylate?
ethyl 2-(methylcarbamothioylamino)-4-phenylthiophene-3-carboxylate has a molecular weight of 320.44 g/mol, XLogP of 3.51, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(methylcarbamothioylamino)-4-phenylthiophene-3-carboxylate is sourced from PubChem (CID 3076847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).