methyl 3-[5-[(ethylcarbamothioylhydrazinylidene)methyl]furan-2-yl]-4-methylbenzoate

C17H19N3O3S — CID 3490269

IUPACmethyl 3-[5-[(ethylcarbamothioylhydrazinylidene)methyl]furan-2-yl]-4-methylbenzoate
SMILESCCNC(=S)NN=Cc1ccc(-c2cc(C(=O)OC)ccc2C)o1
InChIInChI=1S/C17H19N3O3S/c1-4-18-17(24)20-19-10-13-7-8-15(23-13)14-9-12(16(21)22-3)6-5-11(14)2/h5-10H,4H2,1-3H3,(H2,18,20,24)
InChIKeyLULZENOAQUKQCH-UHFFFAOYSA-N
MW345.42 g/mol
LogP2.86
Rot. Bonds5

About methyl 3-[5-[(ethylcarbamothioylhydrazinylidene)methyl]furan-2-yl]-4-methylbenzoate

methyl 3-[5-[(ethylcarbamothioylhydrazinylidene)methyl]furan-2-yl]-4-methylbenzoate (PubChem CID 3490269) has the molecular formula C17H19N3O3S and a molecular weight of 345.42 g/mol. Its IUPAC name is methyl 3-[5-[(ethylcarbamothioylhydrazinylidene)methyl]furan-2-yl]-4-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-[5-[(ethylcarbamothioylhydrazinylidene)methyl]furan-2-yl]-4-methylbenzoate
PubChem CID3490269
Molecular FormulaC17H19N3O3S
Molecular Weight345.42 g/mol
Exact Mass345.11
IUPAC Namemethyl 3-[5-[(ethylcarbamothioylhydrazinylidene)methyl]furan-2-yl]-4-methylbenzoate
SMILESCCNC(=S)NN=Cc1ccc(-c2cc(C(=O)OC)ccc2C)o1
InChIInChI=1S/C17H19N3O3S/c1-4-18-17(24)20-19-10-13-7-8-15(23-13)14-9-12(16(21)22-3)6-5-11(14)2/h5-10H,4H2,1-3H3,(H2,18,20,24)
InChIKeyLULZENOAQUKQCH-UHFFFAOYSA-N
XLogP2.86
TPSA75.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 52.86
H-Bond Donors ≤ 52
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

methyl 4-methyl-3-[5-[(E)-[[2-(2-nitrophenyl)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoate
CID 124551019
methyl 4-[(Z)-(butylcarbamothioylhydrazinylidene)methyl]benzoate
CID 6378083
methyl 4-chloro-3-[5-[(E)-[(2-phenylacetyl)hydrazinylidene]methyl]furan-2-yl]benzoate
CID 6876376
1-[(Z)-[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-3-ethylthiourea
CID 94829795
methyl 4-chloro-3-[5-[(Z)-[(4-methoxybenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoate
CID 126002913
1-[(E)-[5-(4-tert-butylphenyl)furan-2-yl]methylideneamino]-3-ethylthiourea
CID 139431879
methyl 4-chloro-3-[5-[(E)-(phenylcarbamoylhydrazinylidene)methyl]furan-2-yl]benzoate
CID 6876381
4-methyl-3-[5-[[(2-methylphenyl)carbamoylhydrazinylidene]methyl]furan-2-yl]benzoic acid
CID 3439863
ethyl 4-[5-[(carbamothioylhydrazinylidene)methyl]furan-2-yl]benzoate
CID 57360938
methyl 4-[5-[(Z)-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]hydrazinylidene]methyl]furan-2-yl]benzoate
CID 126237213
methyl 3-[5-[(Z)-(carbamoylhydrazinylidene)methyl]furan-2-yl]benzoate
CID 6255875
[4-[(ethylcarbamothioylhydrazinylidene)methyl]phenyl] 4-methoxybenzoate
CID 5006499

Frequently Asked Questions

What is the IUPAC name of methyl 3-[5-[(ethylcarbamothioylhydrazinylidene)methyl]furan-2-yl]-4-methylbenzoate?
The IUPAC name of methyl 3-[5-[(ethylcarbamothioylhydrazinylidene)methyl]furan-2-yl]-4-methylbenzoate (CID 3490269) is methyl 3-[5-[(ethylcarbamothioylhydrazinylidene)methyl]furan-2-yl]-4-methylbenzoate.
What is the SMILES notation for methyl 3-[5-[(ethylcarbamothioylhydrazinylidene)methyl]furan-2-yl]-4-methylbenzoate?
The canonical SMILES for methyl 3-[5-[(ethylcarbamothioylhydrazinylidene)methyl]furan-2-yl]-4-methylbenzoate is CCNC(=S)NN=Cc1ccc(-c2cc(C(=O)OC)ccc2C)o1.
What is the InChIKey of methyl 3-[5-[(ethylcarbamothioylhydrazinylidene)methyl]furan-2-yl]-4-methylbenzoate?
The InChIKey is LULZENOAQUKQCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O3S/c1-4-18-17(24)20-19-10-13-7-8-15(23-13)14-9-12(16(21)22-3)6-5-11(14)2/h5-10H,4H2,1-3H3,(H2,18,20,24).
What are the key properties of methyl 3-[5-[(ethylcarbamothioylhydrazinylidene)methyl]furan-2-yl]-4-methylbenzoate?
methyl 3-[5-[(ethylcarbamothioylhydrazinylidene)methyl]furan-2-yl]-4-methylbenzoate has a molecular weight of 345.42 g/mol, XLogP of 2.86, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[5-[(ethylcarbamothioylhydrazinylidene)methyl]furan-2-yl]-4-methylbenzoate is sourced from PubChem (CID 3490269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).