methyl 3-(methoxycarbothioylamino)-4-methylthiophene-2-carboxylate

C9H11NO3S2 — CID 2808368

IUPACmethyl 3-(methoxycarbothioylamino)-4-methylthiophene-2-carboxylate
SMILESCOC(=O)c1scc(C)c1NC(=S)OC
InChIInChI=1S/C9H11NO3S2/c1-5-4-15-7(8(11)12-2)6(5)10-9(14)13-3/h4H,1-3H3,(H,10,14)
InChIKeyVLXSYWHIVQOISU-UHFFFAOYSA-N
MW245.32 g/mol
LogP2.19
Rot. Bonds2

About methyl 3-(methoxycarbothioylamino)-4-methylthiophene-2-carboxylate

methyl 3-(methoxycarbothioylamino)-4-methylthiophene-2-carboxylate (PubChem CID 2808368) has the molecular formula C9H11NO3S2 and a molecular weight of 245.32 g/mol. Its IUPAC name is methyl 3-(methoxycarbothioylamino)-4-methylthiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-(methoxycarbothioylamino)-4-methylthiophene-2-carboxylate
PubChem CID2808368
Molecular FormulaC9H11NO3S2
Molecular Weight245.32 g/mol
Exact Mass245.02
IUPAC Namemethyl 3-(methoxycarbothioylamino)-4-methylthiophene-2-carboxylate
SMILESCOC(=O)c1scc(C)c1NC(=S)OC
InChIInChI=1S/C9H11NO3S2/c1-5-4-15-7(8(11)12-2)6(5)10-9(14)13-3/h4H,1-3H3,(H,10,14)
InChIKeyVLXSYWHIVQOISU-UHFFFAOYSA-N
XLogP2.19
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 52.19
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)-4-methylthiophene-2-carboxylate?
The IUPAC name of methyl 3-(methoxycarbothioylamino)-4-methylthiophene-2-carboxylate (CID 2808368) is methyl 3-(methoxycarbothioylamino)-4-methylthiophene-2-carboxylate.
What is the SMILES notation for methyl 3-(methoxycarbothioylamino)-4-methylthiophene-2-carboxylate?
The canonical SMILES for methyl 3-(methoxycarbothioylamino)-4-methylthiophene-2-carboxylate is COC(=O)c1scc(C)c1NC(=S)OC.
What is the InChIKey of methyl 3-(methoxycarbothioylamino)-4-methylthiophene-2-carboxylate?
The InChIKey is VLXSYWHIVQOISU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO3S2/c1-5-4-15-7(8(11)12-2)6(5)10-9(14)13-3/h4H,1-3H3,(H,10,14).
What are the key properties of methyl 3-(methoxycarbothioylamino)-4-methylthiophene-2-carboxylate?
methyl 3-(methoxycarbothioylamino)-4-methylthiophene-2-carboxylate has a molecular weight of 245.32 g/mol, XLogP of 2.19, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(methoxycarbothioylamino)-4-methylthiophene-2-carboxylate is sourced from PubChem (CID 2808368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).