methyl 5-[[4-[(E)-(carbamothioylhydrazinylidene)methyl]phenoxy]methyl]furan-2-carboxylate

C15H15N3O4S — CID 6877972

IUPACmethyl 5-[[4-[(E)-(carbamothioylhydrazinylidene)methyl]phenoxy]methyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(COc2ccc(/C=N/NC(N)=S)cc2)o1
InChIInChI=1S/C15H15N3O4S/c1-20-14(19)13-7-6-12(22-13)9-21-11-4-2-10(3-5-11)8-17-18-15(16)23/h2-8H,9H2,1H3,(H3,16,18,23)/b17-8+
InChIKeyUSLSSENXZVTXHD-CAOOACKPSA-N
MW333.37 g/mol
LogP1.81
Rot. Bonds6

About methyl 5-[[4-[(E)-(carbamothioylhydrazinylidene)methyl]phenoxy]methyl]furan-2-carboxylate

methyl 5-[[4-[(E)-(carbamothioylhydrazinylidene)methyl]phenoxy]methyl]furan-2-carboxylate (PubChem CID 6877972) has the molecular formula C15H15N3O4S and a molecular weight of 333.37 g/mol. Its IUPAC name is methyl 5-[[4-[(E)-(carbamothioylhydrazinylidene)methyl]phenoxy]methyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[4-[(E)-(carbamothioylhydrazinylidene)methyl]phenoxy]methyl]furan-2-carboxylate
PubChem CID6877972
Molecular FormulaC15H15N3O4S
Molecular Weight333.37 g/mol
Exact Mass333.08
IUPAC Namemethyl 5-[[4-[(E)-(carbamothioylhydrazinylidene)methyl]phenoxy]methyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(COc2ccc(/C=N/NC(N)=S)cc2)o1
InChIInChI=1S/C15H15N3O4S/c1-20-14(19)13-7-6-12(22-13)9-21-11-4-2-10(3-5-11)8-17-18-15(16)23/h2-8H,9H2,1H3,(H3,16,18,23)/b17-8+
InChIKeyUSLSSENXZVTXHD-CAOOACKPSA-N
XLogP1.81
TPSA99.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.37
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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'}

Analyze methyl 5-[[4-[(E)-(carbamothioylhydrazinylidene)methyl]phenoxy]methyl]furan-2-carboxylate with MolForge

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Related Compounds

5-[[3-[(carbamothioylhydrazinylidene)methyl]phenoxy]methyl]furan-2-carboxylic acid
CID 168535569
methyl 4-[3-[4-[(carbamothioylhydrazinylidene)methyl]phenoxy]propoxy]benzoate
CID 168536255
[(Z)-[4-[[2-[[4-[(Z)-(carbamothioylhydrazinylidene)methyl]phenoxy]methyl]phenyl]methoxy]phenyl]methylideneamino]thiourea
CID 139235234
[(4-ethylphenyl)methylideneamino]thiourea
CID 724608
[(E)-(4-propoxyphenyl)methylideneamino]thiourea
CID 6881283
methyl 2-[[4-[(carbamothioylhydrazinylidene)methyl]phenoxy]methyl]-3-nitrobenzoate
CID 168536200
methyl 5-[[4-[(E)-[3-(difluoromethyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]phenoxy]methyl]furan-2-carboxylate
CID 19581273
[[4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]urea
CID 900227
methyl 5-[[4-(4-chlorobenzoyl)phenoxy]methyl]furan-2-carboxylate
CID 7919225
[[4-(2-methylprop-2-enoxy)phenyl]methylideneamino]thiourea
CID 85334914
[4-[(carbamothioylhydrazinylidene)methyl]phenyl] propanoate
CID 168535389
5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(E)-(4-iodophenyl)methylideneamino]furan-2-carboxamide
CID 126415008

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[4-[(E)-(carbamothioylhydrazinylidene)methyl]phenoxy]methyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[[4-[(E)-(carbamothioylhydrazinylidene)methyl]phenoxy]methyl]furan-2-carboxylate (CID 6877972) is methyl 5-[[4-[(E)-(carbamothioylhydrazinylidene)methyl]phenoxy]methyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[[4-[(E)-(carbamothioylhydrazinylidene)methyl]phenoxy]methyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[[4-[(E)-(carbamothioylhydrazinylidene)methyl]phenoxy]methyl]furan-2-carboxylate is COC(=O)c1ccc(COc2ccc(/C=N/NC(N)=S)cc2)o1.
What is the InChIKey of methyl 5-[[4-[(E)-(carbamothioylhydrazinylidene)methyl]phenoxy]methyl]furan-2-carboxylate?
The InChIKey is USLSSENXZVTXHD-CAOOACKPSA-N. The full InChI is InChI=1S/C15H15N3O4S/c1-20-14(19)13-7-6-12(22-13)9-21-11-4-2-10(3-5-11)8-17-18-15(16)23/h2-8H,9H2,1H3,(H3,16,18,23)/b17-8+.
What are the key properties of methyl 5-[[4-[(E)-(carbamothioylhydrazinylidene)methyl]phenoxy]methyl]furan-2-carboxylate?
methyl 5-[[4-[(E)-(carbamothioylhydrazinylidene)methyl]phenoxy]methyl]furan-2-carboxylate has a molecular weight of 333.37 g/mol, XLogP of 1.81, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[4-[(E)-(carbamothioylhydrazinylidene)methyl]phenoxy]methyl]furan-2-carboxylate is sourced from PubChem (CID 6877972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).