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

C18H21N3O3S — CID 3475419

IUPACbutyl 4-[5-[(methylcarbamothioylhydrazinylidene)methyl]furan-2-yl]benzoate
SMILESCCCCOC(=O)c1ccc(-c2ccc(C=NNC(=S)NC)o2)cc1
InChIInChI=1S/C18H21N3O3S/c1-3-4-11-23-17(22)14-7-5-13(6-8-14)16-10-9-15(24-16)12-20-21-18(25)19-2/h5-10,12H,3-4,11H2,1-2H3,(H2,19,21,25)
InChIKeyZBLDWKSNIIJTQG-UHFFFAOYSA-N
MW359.45 g/mol
LogP3.33
Rot. Bonds7

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

butyl 4-[5-[(methylcarbamothioylhydrazinylidene)methyl]furan-2-yl]benzoate (PubChem CID 3475419) has the molecular formula C18H21N3O3S and a molecular weight of 359.45 g/mol. Its IUPAC name is butyl 4-[5-[(methylcarbamothioylhydrazinylidene)methyl]furan-2-yl]benzoate.

Molecular Properties

Compound Namebutyl 4-[5-[(methylcarbamothioylhydrazinylidene)methyl]furan-2-yl]benzoate
PubChem CID3475419
Molecular FormulaC18H21N3O3S
Molecular Weight359.45 g/mol
Exact Mass359.13
IUPAC Namebutyl 4-[5-[(methylcarbamothioylhydrazinylidene)methyl]furan-2-yl]benzoate
SMILESCCCCOC(=O)c1ccc(-c2ccc(C=NNC(=S)NC)o2)cc1
InChIInChI=1S/C18H21N3O3S/c1-3-4-11-23-17(22)14-7-5-13(6-8-14)16-10-9-15(24-16)12-20-21-18(25)19-2/h5-10,12H,3-4,11H2,1-2H3,(H2,19,21,25)
InChIKeyZBLDWKSNIIJTQG-UHFFFAOYSA-N
XLogP3.33
TPSA75.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 53.33
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

ethyl 4-[5-[(carbamothioylhydrazinylidene)methyl]furan-2-yl]benzoate
CID 57360938
butyl 4-[5-[(Z)-(phenylcarbamoylhydrazinylidene)methyl]furan-2-yl]benzoate
CID 126069847
ethyl 4-[5-[(carbamoylhydrazinylidene)methyl]furan-2-yl]benzoate
CID 840770
1-[[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-3-methylthiourea
CID 74279058
ethyl 4-[5-[(Z)-[[2-(4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]furan-2-yl]benzoate
CID 9179490
ethyl 4-[5-[[(2,4-dimethoxybenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoate
CID 4554513
ethyl 4-[5-[(E)-hydroxyiminomethyl]furan-2-yl]benzoate
CID 5343083
butyl 4-[5-[(E)-2-nitroethenyl]furan-2-yl]benzoate
CID 126069321
ethyl 4-[5-[(Z)-(diaminomethylidenehydrazinylidene)methyl]furan-2-yl]benzoate
CID 9058207
butyl 4-[5-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]furan-2-yl]benzoate
CID 50872622
butyl 4-[5-[(Z)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]furan-2-yl]benzoate
CID 6370746
ethyl 4-[5-[(Z)-[[2-(2,5-dimethylphenyl)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoate
CID 126370415

Frequently Asked Questions

What is the IUPAC name of butyl 4-[5-[(methylcarbamothioylhydrazinylidene)methyl]furan-2-yl]benzoate?
The IUPAC name of butyl 4-[5-[(methylcarbamothioylhydrazinylidene)methyl]furan-2-yl]benzoate (CID 3475419) is butyl 4-[5-[(methylcarbamothioylhydrazinylidene)methyl]furan-2-yl]benzoate.
What is the SMILES notation for butyl 4-[5-[(methylcarbamothioylhydrazinylidene)methyl]furan-2-yl]benzoate?
The canonical SMILES for butyl 4-[5-[(methylcarbamothioylhydrazinylidene)methyl]furan-2-yl]benzoate is CCCCOC(=O)c1ccc(-c2ccc(C=NNC(=S)NC)o2)cc1.
What is the InChIKey of butyl 4-[5-[(methylcarbamothioylhydrazinylidene)methyl]furan-2-yl]benzoate?
The InChIKey is ZBLDWKSNIIJTQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3S/c1-3-4-11-23-17(22)14-7-5-13(6-8-14)16-10-9-15(24-16)12-20-21-18(25)19-2/h5-10,12H,3-4,11H2,1-2H3,(H2,19,21,25).
What are the key properties of butyl 4-[5-[(methylcarbamothioylhydrazinylidene)methyl]furan-2-yl]benzoate?
butyl 4-[5-[(methylcarbamothioylhydrazinylidene)methyl]furan-2-yl]benzoate has a molecular weight of 359.45 g/mol, XLogP of 3.33, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[5-[(methylcarbamothioylhydrazinylidene)methyl]furan-2-yl]benzoate is sourced from PubChem (CID 3475419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).