methyl 3-(methoxycarbothioylamino)thiophene-2-carboxylate

C8H9NO3S2 — CID 2808356

IUPACmethyl 3-(methoxycarbothioylamino)thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=S)OC
InChIInChI=1S/C8H9NO3S2/c1-11-7(10)6-5(3-4-14-6)9-8(13)12-2/h3-4H,1-2H3,(H,9,13)
InChIKeyJBOLEWGXBYDQNX-UHFFFAOYSA-N
MW231.30 g/mol
LogP1.88
Rot. Bonds2

About methyl 3-(methoxycarbothioylamino)thiophene-2-carboxylate

methyl 3-(methoxycarbothioylamino)thiophene-2-carboxylate (PubChem CID 2808356) has the molecular formula C8H9NO3S2 and a molecular weight of 231.30 g/mol. Its IUPAC name is methyl 3-(methoxycarbothioylamino)thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-(methoxycarbothioylamino)thiophene-2-carboxylate
PubChem CID2808356
Molecular FormulaC8H9NO3S2
Molecular Weight231.30 g/mol
Exact Mass231.00
IUPAC Namemethyl 3-(methoxycarbothioylamino)thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=S)OC
InChIInChI=1S/C8H9NO3S2/c1-11-7(10)6-5(3-4-14-6)9-8(13)12-2/h3-4H,1-2H3,(H,9,13)
InChIKeyJBOLEWGXBYDQNX-UHFFFAOYSA-N
XLogP1.88
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 methyl 3-(methoxycarbothioylamino)thiophene-2-carboxylate?
The IUPAC name of methyl 3-(methoxycarbothioylamino)thiophene-2-carboxylate (CID 2808356) is methyl 3-(methoxycarbothioylamino)thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-(methoxycarbothioylamino)thiophene-2-carboxylate?
The canonical SMILES for methyl 3-(methoxycarbothioylamino)thiophene-2-carboxylate is COC(=O)c1sccc1NC(=S)OC.
What is the InChIKey of methyl 3-(methoxycarbothioylamino)thiophene-2-carboxylate?
The InChIKey is JBOLEWGXBYDQNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO3S2/c1-11-7(10)6-5(3-4-14-6)9-8(13)12-2/h3-4H,1-2H3,(H,9,13).
What are the key properties of methyl 3-(methoxycarbothioylamino)thiophene-2-carboxylate?
methyl 3-(methoxycarbothioylamino)thiophene-2-carboxylate has a molecular weight of 231.30 g/mol, XLogP of 1.88, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(methoxycarbothioylamino)thiophene-2-carboxylate is sourced from PubChem (CID 2808356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).