methyl 3-[[2-cyanoethyl(methyl)carbamothioyl]amino]thiophene-2-carboxylate

C11H13N3O2S2 — CID 6621341

IUPACmethyl 3-[[2-cyanoethyl(methyl)carbamothioyl]amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=S)N(C)CCC#N
InChIInChI=1S/C11H13N3O2S2/c1-14(6-3-5-12)11(17)13-8-4-7-18-9(8)10(15)16-2/h4,7H,3,6H2,1-2H3,(H,13,17)
InChIKeyRGUDMEUVYOPXIH-UHFFFAOYSA-N
MW283.38 g/mol
LogP2.08
Rot. Bonds4

About methyl 3-[[2-cyanoethyl(methyl)carbamothioyl]amino]thiophene-2-carboxylate

methyl 3-[[2-cyanoethyl(methyl)carbamothioyl]amino]thiophene-2-carboxylate (PubChem CID 6621341) has the molecular formula C11H13N3O2S2 and a molecular weight of 283.38 g/mol. Its IUPAC name is methyl 3-[[2-cyanoethyl(methyl)carbamothioyl]amino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[2-cyanoethyl(methyl)carbamothioyl]amino]thiophene-2-carboxylate
PubChem CID6621341
Molecular FormulaC11H13N3O2S2
Molecular Weight283.38 g/mol
Exact Mass283.04
IUPAC Namemethyl 3-[[2-cyanoethyl(methyl)carbamothioyl]amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=S)N(C)CCC#N
InChIInChI=1S/C11H13N3O2S2/c1-14(6-3-5-12)11(17)13-8-4-7-18-9(8)10(15)16-2/h4,7H,3,6H2,1-2H3,(H,13,17)
InChIKeyRGUDMEUVYOPXIH-UHFFFAOYSA-N
XLogP2.08
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.38
LogP ≤ 52.08
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-[[2-cyanoethyl(methyl)carbamothioyl]amino]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[[2-cyanoethyl(methyl)carbamothioyl]amino]thiophene-2-carboxylate (CID 6621341) is methyl 3-[[2-cyanoethyl(methyl)carbamothioyl]amino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[[2-cyanoethyl(methyl)carbamothioyl]amino]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[[2-cyanoethyl(methyl)carbamothioyl]amino]thiophene-2-carboxylate is COC(=O)c1sccc1NC(=S)N(C)CCC#N.
What is the InChIKey of methyl 3-[[2-cyanoethyl(methyl)carbamothioyl]amino]thiophene-2-carboxylate?
The InChIKey is RGUDMEUVYOPXIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O2S2/c1-14(6-3-5-12)11(17)13-8-4-7-18-9(8)10(15)16-2/h4,7H,3,6H2,1-2H3,(H,13,17).
What are the key properties of methyl 3-[[2-cyanoethyl(methyl)carbamothioyl]amino]thiophene-2-carboxylate?
methyl 3-[[2-cyanoethyl(methyl)carbamothioyl]amino]thiophene-2-carboxylate has a molecular weight of 283.38 g/mol, XLogP of 2.08, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-cyanoethyl(methyl)carbamothioyl]amino]thiophene-2-carboxylate is sourced from PubChem (CID 6621341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).