5-[[3-[(carbamothioylhydrazinylidene)methyl]phenoxy]methyl]furan-2-carboxylic acid

C14H13N3O4S — CID 168535569

IUPAC5-[[3-[(carbamothioylhydrazinylidene)methyl]phenoxy]methyl]furan-2-carboxylic acid
SMILESNC(=S)NN=Cc1cccc(OCc2ccc(C(=O)O)o2)c1
InChIInChI=1S/C14H13N3O4S/c15-14(22)17-16-7-9-2-1-3-10(6-9)20-8-11-4-5-12(21-11)13(18)19/h1-7H,8H2,(H,18,19)(H3,15,17,22)
InChIKeyWEVRYFNNTPAVDA-UHFFFAOYSA-N
MW319.34 g/mol
LogP1.72
Rot. Bonds6

About 5-[[3-[(carbamothioylhydrazinylidene)methyl]phenoxy]methyl]furan-2-carboxylic acid

5-[[3-[(carbamothioylhydrazinylidene)methyl]phenoxy]methyl]furan-2-carboxylic acid (PubChem CID 168535569) has the molecular formula C14H13N3O4S and a molecular weight of 319.34 g/mol. Its IUPAC name is 5-[[3-[(carbamothioylhydrazinylidene)methyl]phenoxy]methyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[[3-[(carbamothioylhydrazinylidene)methyl]phenoxy]methyl]furan-2-carboxylic acid
PubChem CID168535569
Molecular FormulaC14H13N3O4S
Molecular Weight319.34 g/mol
Exact Mass319.06
IUPAC Name5-[[3-[(carbamothioylhydrazinylidene)methyl]phenoxy]methyl]furan-2-carboxylic acid
SMILESNC(=S)NN=Cc1cccc(OCc2ccc(C(=O)O)o2)c1
InChIInChI=1S/C14H13N3O4S/c15-14(22)17-16-7-9-2-1-3-10(6-9)20-8-11-4-5-12(21-11)13(18)19/h1-7H,8H2,(H,18,19)(H3,15,17,22)
InChIKeyWEVRYFNNTPAVDA-UHFFFAOYSA-N
XLogP1.72
TPSA110.08 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.34
LogP ≤ 51.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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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Related Compounds

5-[(3-methanehydrazonoylphenoxy)methyl]furan-2-carboxylic acid
CID 168530565
[[3-[(4-methylphenyl)methoxy]phenyl]methylideneamino]thiourea
CID 900233
methyl 5-[[4-[(E)-(carbamothioylhydrazinylidene)methyl]phenoxy]methyl]furan-2-carboxylate
CID 6877972
[(E)-[3-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]thiourea
CID 110340789
ethyl 3-[3-[(carbamothioylhydrazinylidene)methyl]phenoxy]propanoate
CID 168535660
[[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]urea
CID 900224
5-[[2-methoxy-4-[(E)-[[2-(3-methoxyphenyl)acetyl]hydrazinylidene]methyl]phenoxy]methyl]furan-2-carboxylic acid
CID 124549673
3-[(carbamothioylhydrazinylidene)methyl]benzoic acid
CID 71395516
3-[[5-(hydrazinecarbonyl)furan-2-yl]methoxy]benzamide
CID 63575860
5-bromo-N-[(3-phenylmethoxyphenyl)methylideneamino]furan-2-carboxamide
CID 1219241
N-[(E)-(3-phenylmethoxyphenyl)methylideneamino]-N'-[(Z)-(3-phenylmethoxyphenyl)methylideneamino]butanediamide
CID 98079441
2-phenyl-N-[(3-phenylmethoxyphenyl)methylideneamino]acetamide
CID 932175

Frequently Asked Questions

What is the IUPAC name of 5-[[3-[(carbamothioylhydrazinylidene)methyl]phenoxy]methyl]furan-2-carboxylic acid?
The IUPAC name of 5-[[3-[(carbamothioylhydrazinylidene)methyl]phenoxy]methyl]furan-2-carboxylic acid (CID 168535569) is 5-[[3-[(carbamothioylhydrazinylidene)methyl]phenoxy]methyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[[3-[(carbamothioylhydrazinylidene)methyl]phenoxy]methyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[[3-[(carbamothioylhydrazinylidene)methyl]phenoxy]methyl]furan-2-carboxylic acid is NC(=S)NN=Cc1cccc(OCc2ccc(C(=O)O)o2)c1.
What is the InChIKey of 5-[[3-[(carbamothioylhydrazinylidene)methyl]phenoxy]methyl]furan-2-carboxylic acid?
The InChIKey is WEVRYFNNTPAVDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O4S/c15-14(22)17-16-7-9-2-1-3-10(6-9)20-8-11-4-5-12(21-11)13(18)19/h1-7H,8H2,(H,18,19)(H3,15,17,22).
What are the key properties of 5-[[3-[(carbamothioylhydrazinylidene)methyl]phenoxy]methyl]furan-2-carboxylic acid?
5-[[3-[(carbamothioylhydrazinylidene)methyl]phenoxy]methyl]furan-2-carboxylic acid has a molecular weight of 319.34 g/mol, XLogP of 1.72, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-[(carbamothioylhydrazinylidene)methyl]phenoxy]methyl]furan-2-carboxylic acid is sourced from PubChem (CID 168535569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).