methyl 3-(propylcarbamothioylamino)furan-2-carboxylate

C10H14N2O3S — CID 172785688

IUPACmethyl 3-(propylcarbamothioylamino)furan-2-carboxylate
SMILESCCCNC(=S)Nc1ccoc1C(=O)OC
InChIInChI=1S/C10H14N2O3S/c1-3-5-11-10(16)12-7-4-6-15-8(7)9(13)14-2/h4,6H,3,5H2,1-2H3,(H2,11,12,16)
InChIKeyOVZPBXOADGZZEA-UHFFFAOYSA-N
MW242.30 g/mol
LogP1.76
Rot. Bonds4

About methyl 3-(propylcarbamothioylamino)furan-2-carboxylate

methyl 3-(propylcarbamothioylamino)furan-2-carboxylate (PubChem CID 172785688) has the molecular formula C10H14N2O3S and a molecular weight of 242.30 g/mol. Its IUPAC name is methyl 3-(propylcarbamothioylamino)furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-(propylcarbamothioylamino)furan-2-carboxylate
PubChem CID172785688
Molecular FormulaC10H14N2O3S
Molecular Weight242.30 g/mol
Exact Mass242.07
IUPAC Namemethyl 3-(propylcarbamothioylamino)furan-2-carboxylate
SMILESCCCNC(=S)Nc1ccoc1C(=O)OC
InChIInChI=1S/C10H14N2O3S/c1-3-5-11-10(16)12-7-4-6-15-8(7)9(13)14-2/h4,6H,3,5H2,1-2H3,(H2,11,12,16)
InChIKeyOVZPBXOADGZZEA-UHFFFAOYSA-N
XLogP1.76
TPSA63.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.30
LogP ≤ 51.76
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 methyl 3-(propylcarbamothioylamino)furan-2-carboxylate?
The IUPAC name of methyl 3-(propylcarbamothioylamino)furan-2-carboxylate (CID 172785688) is methyl 3-(propylcarbamothioylamino)furan-2-carboxylate.
What is the SMILES notation for methyl 3-(propylcarbamothioylamino)furan-2-carboxylate?
The canonical SMILES for methyl 3-(propylcarbamothioylamino)furan-2-carboxylate is CCCNC(=S)Nc1ccoc1C(=O)OC.
What is the InChIKey of methyl 3-(propylcarbamothioylamino)furan-2-carboxylate?
The InChIKey is OVZPBXOADGZZEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O3S/c1-3-5-11-10(16)12-7-4-6-15-8(7)9(13)14-2/h4,6H,3,5H2,1-2H3,(H2,11,12,16).
What are the key properties of methyl 3-(propylcarbamothioylamino)furan-2-carboxylate?
methyl 3-(propylcarbamothioylamino)furan-2-carboxylate has a molecular weight of 242.30 g/mol, XLogP of 1.76, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(propylcarbamothioylamino)furan-2-carboxylate is sourced from PubChem (CID 172785688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).