butyl 4-[5-[(E)-(ethylcarbamothioylhydrazinylidene)methyl]furan-2-yl]benzoate

C19H23N3O3S — CID 6875402

IUPACbutyl 4-[5-[(E)-(ethylcarbamothioylhydrazinylidene)methyl]furan-2-yl]benzoate
SMILESCCCCOC(=O)c1ccc(-c2ccc(/C=N/NC(=S)NCC)o2)cc1
InChIInChI=1S/C19H23N3O3S/c1-3-5-12-24-18(23)15-8-6-14(7-9-15)17-11-10-16(25-17)13-21-22-19(26)20-4-2/h6-11,13H,3-5,12H2,1-2H3,(H2,20,22,26)/b21-13+
InChIKeyFYDGZWFQEMOMFQ-FYJGNVAPSA-N
MW373.48 g/mol
LogP3.72
Rot. Bonds8

About butyl 4-[5-[(E)-(ethylcarbamothioylhydrazinylidene)methyl]furan-2-yl]benzoate

butyl 4-[5-[(E)-(ethylcarbamothioylhydrazinylidene)methyl]furan-2-yl]benzoate (PubChem CID 6875402) has the molecular formula C19H23N3O3S and a molecular weight of 373.48 g/mol. Its IUPAC name is butyl 4-[5-[(E)-(ethylcarbamothioylhydrazinylidene)methyl]furan-2-yl]benzoate.

Molecular Properties

Compound Namebutyl 4-[5-[(E)-(ethylcarbamothioylhydrazinylidene)methyl]furan-2-yl]benzoate
PubChem CID6875402
Molecular FormulaC19H23N3O3S
Molecular Weight373.48 g/mol
Exact Mass373.15
IUPAC Namebutyl 4-[5-[(E)-(ethylcarbamothioylhydrazinylidene)methyl]furan-2-yl]benzoate
SMILESCCCCOC(=O)c1ccc(-c2ccc(/C=N/NC(=S)NCC)o2)cc1
InChIInChI=1S/C19H23N3O3S/c1-3-5-12-24-18(23)15-8-6-14(7-9-15)17-11-10-16(25-17)13-21-22-19(26)20-4-2/h6-11,13H,3-5,12H2,1-2H3,(H2,20,22,26)/b21-13+
InChIKeyFYDGZWFQEMOMFQ-FYJGNVAPSA-N
XLogP3.72
TPSA75.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.48
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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

4-[5-[(Methylthiocarbamoylhydrazono)methyl]-2-furyl]benzoic acid
CID 5873067
(2E)-2-[(5-phenylfuran-2-yl)methylidene]hydrazinecarbothioamide
CID 5337698
[[5-(p-Tolyl)-2-furyl]methyleneamino]thiourea
CID 6882801
Pkumdl-WQ-2201
CID 6875399
3-[5-[(Methylthiocarbamoylhydrazono)methyl]-2-furyl]benzoic acid
CID 6883843
(2E)-N-ethyl-2-[(5-phenylfuran-2-yl)methylidene]hydrazinecarbothioamide
CID 5349793
5-(2-Methoxyphenyl)-2-furaldehyde thiosemicarbazone
CID 10934672
1-Allyl-3-[[5-(4-bromophenyl)-2-furyl]methyleneamino]thiourea
CID 6868801
methyl 4-[[4-[(E)-(2-methoxyethylcarbamothioylhydrazinylidene)methyl]phenoxy]methyl]benzoate
CID 6892710
methyl 4-[[4-[(E)-(ethylcarbamothioylhydrazinylidene)methyl]phenoxy]methyl]benzoate
CID 6893176
methyl 4-[[2-methoxy-4-[(E)-(2-methoxyethylcarbamothioylhydrazinylidene)methyl]phenoxy]methyl]benzoate
CID 9628090
1-[(E)-1-(1-benzofuran-2-yl)ethylideneamino]-3-(2-methoxyethyl)thiourea
CID 9642245

Frequently Asked Questions

What is the IUPAC name of butyl 4-[5-[(E)-(ethylcarbamothioylhydrazinylidene)methyl]furan-2-yl]benzoate?
The IUPAC name of butyl 4-[5-[(E)-(ethylcarbamothioylhydrazinylidene)methyl]furan-2-yl]benzoate (CID 6875402) is butyl 4-[5-[(E)-(ethylcarbamothioylhydrazinylidene)methyl]furan-2-yl]benzoate.
What is the SMILES notation for butyl 4-[5-[(E)-(ethylcarbamothioylhydrazinylidene)methyl]furan-2-yl]benzoate?
The canonical SMILES for butyl 4-[5-[(E)-(ethylcarbamothioylhydrazinylidene)methyl]furan-2-yl]benzoate is CCCCOC(=O)c1ccc(-c2ccc(/C=N/NC(=S)NCC)o2)cc1.
What is the InChIKey of butyl 4-[5-[(E)-(ethylcarbamothioylhydrazinylidene)methyl]furan-2-yl]benzoate?
The InChIKey is FYDGZWFQEMOMFQ-FYJGNVAPSA-N. The full InChI is InChI=1S/C19H23N3O3S/c1-3-5-12-24-18(23)15-8-6-14(7-9-15)17-11-10-16(25-17)13-21-22-19(26)20-4-2/h6-11,13H,3-5,12H2,1-2H3,(H2,20,22,26)/b21-13+.
What are the key properties of butyl 4-[5-[(E)-(ethylcarbamothioylhydrazinylidene)methyl]furan-2-yl]benzoate?
butyl 4-[5-[(E)-(ethylcarbamothioylhydrazinylidene)methyl]furan-2-yl]benzoate has a molecular weight of 373.48 g/mol, XLogP of 3.72, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[5-[(E)-(ethylcarbamothioylhydrazinylidene)methyl]furan-2-yl]benzoate is sourced from PubChem (CID 6875402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).