propan-2-yl 4-carbamothioyl-1-methylthiophen-1-ium-2-carboxylate

C10H14NO2S2+ — CID 172723440

IUPACpropan-2-yl 4-carbamothioyl-1-methylthiophen-1-ium-2-carboxylate
SMILESCC(C)OC(=O)c1cc(C(N)=S)c[s+]1C
InChIInChI=1S/C10H13NO2S2/c1-6(2)13-10(12)8-4-7(9(11)14)5-15(8)3/h4-6H,1-3H3,(H-,11,14)/p+1
InChIKeyGVDHCWTUCWBHOP-UHFFFAOYSA-O
MW244.36 g/mol
LogP2.17
Rot. Bonds3

About propan-2-yl 4-carbamothioyl-1-methylthiophen-1-ium-2-carboxylate

propan-2-yl 4-carbamothioyl-1-methylthiophen-1-ium-2-carboxylate (PubChem CID 172723440) has the molecular formula C10H14NO2S2+ and a molecular weight of 244.36 g/mol. Its IUPAC name is propan-2-yl 4-carbamothioyl-1-methylthiophen-1-ium-2-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-carbamothioyl-1-methylthiophen-1-ium-2-carboxylate
PubChem CID172723440
Molecular FormulaC10H14NO2S2+
Molecular Weight244.36 g/mol
Exact Mass244.05
IUPAC Namepropan-2-yl 4-carbamothioyl-1-methylthiophen-1-ium-2-carboxylate
SMILESCC(C)OC(=O)c1cc(C(N)=S)c[s+]1C
InChIInChI=1S/C10H13NO2S2/c1-6(2)13-10(12)8-4-7(9(11)14)5-15(8)3/h4-6H,1-3H3,(H-,11,14)/p+1
InChIKeyGVDHCWTUCWBHOP-UHFFFAOYSA-O
XLogP2.17
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.36
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-carbamothioyl-1-methylthiophen-1-ium-2-carboxylate?
The IUPAC name of propan-2-yl 4-carbamothioyl-1-methylthiophen-1-ium-2-carboxylate (CID 172723440) is propan-2-yl 4-carbamothioyl-1-methylthiophen-1-ium-2-carboxylate.
What is the SMILES notation for propan-2-yl 4-carbamothioyl-1-methylthiophen-1-ium-2-carboxylate?
The canonical SMILES for propan-2-yl 4-carbamothioyl-1-methylthiophen-1-ium-2-carboxylate is CC(C)OC(=O)c1cc(C(N)=S)c[s+]1C.
What is the InChIKey of propan-2-yl 4-carbamothioyl-1-methylthiophen-1-ium-2-carboxylate?
The InChIKey is GVDHCWTUCWBHOP-UHFFFAOYSA-O. The full InChI is InChI=1S/C10H13NO2S2/c1-6(2)13-10(12)8-4-7(9(11)14)5-15(8)3/h4-6H,1-3H3,(H-,11,14)/p+1.
What are the key properties of propan-2-yl 4-carbamothioyl-1-methylthiophen-1-ium-2-carboxylate?
propan-2-yl 4-carbamothioyl-1-methylthiophen-1-ium-2-carboxylate has a molecular weight of 244.36 g/mol, XLogP of 2.17, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-carbamothioyl-1-methylthiophen-1-ium-2-carboxylate is sourced from PubChem (CID 172723440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).