benzyl (7Z,8E)-3-ethyl-7,8-bis(ethylcarbamothioylhydrazinylidene)-6-propylnonanoate

C27H44N6O2S2 — CID 162741343

IUPACbenzyl (7Z,8E)-3-ethyl-7,8-bis(ethylcarbamothioylhydrazinylidene)-6-propylnonanoate
SMILESCCCC(CCC(CC)CC(=O)OCc1ccccc1)C(=N/NC(=S)NCC)/C(C)=N/NC(=S)NCC
InChIInChI=1S/C27H44N6O2S2/c1-6-13-23(17-16-21(7-2)18-24(34)35-19-22-14-11-10-12-15-22)25(31-33-27(37)29-9-4)20(5)30-32-26(36)28-8-3/h10-12,14-15,21,23H,6-9,13,16-19H2,1-5H3,(H2,28,32,36)(H2,29,33,37)/b30-20+,31-25+
InChIKeyATBHNYDANMGZPT-GLEDKIADSA-N
MW548.82 g/mol
LogP5.04
Rot. Bonds16

About benzyl (7Z,8E)-3-ethyl-7,8-bis(ethylcarbamothioylhydrazinylidene)-6-propylnonanoate

benzyl (7Z,8E)-3-ethyl-7,8-bis(ethylcarbamothioylhydrazinylidene)-6-propylnonanoate (PubChem CID 162741343) has the molecular formula C27H44N6O2S2 and a molecular weight of 548.82 g/mol. Its IUPAC name is benzyl (7Z,8E)-3-ethyl-7,8-bis(ethylcarbamothioylhydrazinylidene)-6-propylnonanoate.

Molecular Properties

Compound Namebenzyl (7Z,8E)-3-ethyl-7,8-bis(ethylcarbamothioylhydrazinylidene)-6-propylnonanoate
PubChem CID162741343
Molecular FormulaC27H44N6O2S2
Molecular Weight548.82 g/mol
Exact Mass548.30
IUPAC Namebenzyl (7Z,8E)-3-ethyl-7,8-bis(ethylcarbamothioylhydrazinylidene)-6-propylnonanoate
SMILESCCCC(CCC(CC)CC(=O)OCc1ccccc1)C(=N/NC(=S)NCC)/C(C)=N/NC(=S)NCC
InChIInChI=1S/C27H44N6O2S2/c1-6-13-23(17-16-21(7-2)18-24(34)35-19-22-14-11-10-12-15-22)25(31-33-27(37)29-9-4)20(5)30-32-26(36)28-8-3/h10-12,14-15,21,23H,6-9,13,16-19H2,1-5H3,(H2,28,32,36)(H2,29,33,37)/b30-20+,31-25+
InChIKeyATBHNYDANMGZPT-GLEDKIADSA-N
XLogP5.04
TPSA99.14 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.82
LogP ≤ 55.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', '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

benzyl 4-(4-ethoxy-4-oxobutyl)-2-sulfanylidene-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 91347711
1-ethyl-3-[(E)-[(2E)-2-(ethylcarbamothioylhydrazinylidene)-3-(2-phenylmethoxyethyl)cyclopentylidene]amino]thiourea
CID 162741311
1-ethyl-3-[(E)-[(2E,3R)-2-(ethylcarbamothioylhydrazinylidene)-3-(2-phenylmethoxyethyl)cyclopentylidene]amino]thiourea
CID 169649628
1-ethyl-3-[[(2E)-2-(ethylcarbamothioylhydrazinylidene)-5-(2-phenylmethoxyethyl)cyclopentylidene]amino]thiourea
CID 162741277
1-ethyl-3-[[(2E,5R)-2-(ethylcarbamothioylhydrazinylidene)-5-(2-phenylmethoxyethyl)cyclopentylidene]amino]thiourea
CID 167361210

Frequently Asked Questions

What is the IUPAC name of benzyl (7Z,8E)-3-ethyl-7,8-bis(ethylcarbamothioylhydrazinylidene)-6-propylnonanoate?
The IUPAC name of benzyl (7Z,8E)-3-ethyl-7,8-bis(ethylcarbamothioylhydrazinylidene)-6-propylnonanoate (CID 162741343) is benzyl (7Z,8E)-3-ethyl-7,8-bis(ethylcarbamothioylhydrazinylidene)-6-propylnonanoate.
What is the SMILES notation for benzyl (7Z,8E)-3-ethyl-7,8-bis(ethylcarbamothioylhydrazinylidene)-6-propylnonanoate?
The canonical SMILES for benzyl (7Z,8E)-3-ethyl-7,8-bis(ethylcarbamothioylhydrazinylidene)-6-propylnonanoate is CCCC(CCC(CC)CC(=O)OCc1ccccc1)C(=N/NC(=S)NCC)/C(C)=N/NC(=S)NCC.
What is the InChIKey of benzyl (7Z,8E)-3-ethyl-7,8-bis(ethylcarbamothioylhydrazinylidene)-6-propylnonanoate?
The InChIKey is ATBHNYDANMGZPT-GLEDKIADSA-N. The full InChI is InChI=1S/C27H44N6O2S2/c1-6-13-23(17-16-21(7-2)18-24(34)35-19-22-14-11-10-12-15-22)25(31-33-27(37)29-9-4)20(5)30-32-26(36)28-8-3/h10-12,14-15,21,23H,6-9,13,16-19H2,1-5H3,(H2,28,32,36)(H2,29,33,37)/b30-20+,31-25+.
What are the key properties of benzyl (7Z,8E)-3-ethyl-7,8-bis(ethylcarbamothioylhydrazinylidene)-6-propylnonanoate?
benzyl (7Z,8E)-3-ethyl-7,8-bis(ethylcarbamothioylhydrazinylidene)-6-propylnonanoate has a molecular weight of 548.82 g/mol, XLogP of 5.04, 16 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (7Z,8E)-3-ethyl-7,8-bis(ethylcarbamothioylhydrazinylidene)-6-propylnonanoate is sourced from PubChem (CID 162741343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).