3-[5-[(E)-(methylcarbamothioylhydrazinylidene)methyl]furan-2-yl]benzoic acid

C14H13N3O3S — CID 6883843

IUPAC3-[5-[(E)-(methylcarbamothioylhydrazinylidene)methyl]furan-2-yl]benzoic acid
SMILESCNC(=S)N/N=C/c1ccc(-c2cccc(C(=O)O)c2)o1
InChIInChI=1S/C14H13N3O3S/c1-15-14(21)17-16-8-11-5-6-12(20-11)9-3-2-4-10(7-9)13(18)19/h2-8H,1H3,(H,18,19)(H2,15,17,21)/b16-8+
InChIKeyWNCHYIAZCYPXBU-LZYBPNLTSA-N
MW303.34 g/mol
LogP2.07
Rot. Bonds4

About 3-[5-[(E)-(methylcarbamothioylhydrazinylidene)methyl]furan-2-yl]benzoic acid

3-[5-[(E)-(methylcarbamothioylhydrazinylidene)methyl]furan-2-yl]benzoic acid (PubChem CID 6883843) has the molecular formula C14H13N3O3S and a molecular weight of 303.34 g/mol. Its IUPAC name is 3-[5-[(E)-(methylcarbamothioylhydrazinylidene)methyl]furan-2-yl]benzoic acid.

Molecular Properties

Compound Name3-[5-[(E)-(methylcarbamothioylhydrazinylidene)methyl]furan-2-yl]benzoic acid
PubChem CID6883843
Molecular FormulaC14H13N3O3S
Molecular Weight303.34 g/mol
Exact Mass303.07
IUPAC Name3-[5-[(E)-(methylcarbamothioylhydrazinylidene)methyl]furan-2-yl]benzoic acid
SMILESCNC(=S)N/N=C/c1ccc(-c2cccc(C(=O)O)c2)o1
InChIInChI=1S/C14H13N3O3S/c1-15-14(21)17-16-8-11-5-6-12(20-11)9-3-2-4-10(7-9)13(18)19/h2-8H,1H3,(H,18,19)(H2,15,17,21)/b16-8+
InChIKeyWNCHYIAZCYPXBU-LZYBPNLTSA-N
XLogP2.07
TPSA86.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.34
LogP ≤ 52.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[(E)-(methylcarbamothioylhydrazinylidene)methyl]furan-2-yl]benzoic acid?
The IUPAC name of 3-[5-[(E)-(methylcarbamothioylhydrazinylidene)methyl]furan-2-yl]benzoic acid (CID 6883843) is 3-[5-[(E)-(methylcarbamothioylhydrazinylidene)methyl]furan-2-yl]benzoic acid.
What is the SMILES notation for 3-[5-[(E)-(methylcarbamothioylhydrazinylidene)methyl]furan-2-yl]benzoic acid?
The canonical SMILES for 3-[5-[(E)-(methylcarbamothioylhydrazinylidene)methyl]furan-2-yl]benzoic acid is CNC(=S)N/N=C/c1ccc(-c2cccc(C(=O)O)c2)o1.
What is the InChIKey of 3-[5-[(E)-(methylcarbamothioylhydrazinylidene)methyl]furan-2-yl]benzoic acid?
The InChIKey is WNCHYIAZCYPXBU-LZYBPNLTSA-N. The full InChI is InChI=1S/C14H13N3O3S/c1-15-14(21)17-16-8-11-5-6-12(20-11)9-3-2-4-10(7-9)13(18)19/h2-8H,1H3,(H,18,19)(H2,15,17,21)/b16-8+.
What are the key properties of 3-[5-[(E)-(methylcarbamothioylhydrazinylidene)methyl]furan-2-yl]benzoic acid?
3-[5-[(E)-(methylcarbamothioylhydrazinylidene)methyl]furan-2-yl]benzoic acid has a molecular weight of 303.34 g/mol, XLogP of 2.07, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(E)-(methylcarbamothioylhydrazinylidene)methyl]furan-2-yl]benzoic acid is sourced from PubChem (CID 6883843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).