methyl 2-[(Z)-(ethylcarbamothioylhydrazinylidene)methyl]benzoate

C12H15N3O2S — CID 9215995

IUPACmethyl 2-[(Z)-(ethylcarbamothioylhydrazinylidene)methyl]benzoate
SMILESCCNC(=S)N/N=C\c1ccccc1C(=O)OC
InChIInChI=1S/C12H15N3O2S/c1-3-13-12(18)15-14-8-9-6-4-5-7-10(9)11(16)17-2/h4-8H,3H2,1-2H3,(H2,13,15,18)/b14-8-
InChIKeyZCXLADJHFHJALO-ZSOIEALJSA-N
MW265.34 g/mol
LogP1.29
Rot. Bonds4

About methyl 2-[(Z)-(ethylcarbamothioylhydrazinylidene)methyl]benzoate

methyl 2-[(Z)-(ethylcarbamothioylhydrazinylidene)methyl]benzoate (PubChem CID 9215995) has the molecular formula C12H15N3O2S and a molecular weight of 265.34 g/mol. Its IUPAC name is methyl 2-[(Z)-(ethylcarbamothioylhydrazinylidene)methyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[(Z)-(ethylcarbamothioylhydrazinylidene)methyl]benzoate
PubChem CID9215995
Molecular FormulaC12H15N3O2S
Molecular Weight265.34 g/mol
Exact Mass265.09
IUPAC Namemethyl 2-[(Z)-(ethylcarbamothioylhydrazinylidene)methyl]benzoate
SMILESCCNC(=S)N/N=C\c1ccccc1C(=O)OC
InChIInChI=1S/C12H15N3O2S/c1-3-13-12(18)15-14-8-9-6-4-5-7-10(9)11(16)17-2/h4-8H,3H2,1-2H3,(H2,13,15,18)/b14-8-
InChIKeyZCXLADJHFHJALO-ZSOIEALJSA-N
XLogP1.29
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.34
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[[2-[(Z)-(ethylcarbamothioylhydrazinylidene)methyl]phenoxy]methyl]benzoate
CID 7986305
methyl 2-[(E)-(phenoxycarbonylhydrazinylidene)methyl]benzoate
CID 134847140
1-ethyl-3-[[2-(trifluoromethyl)phenyl]methylideneamino]thiourea
CID 3287198
1-[(Z)-[2-(difluoromethoxy)phenyl]methylideneamino]-3-ethylthiourea
CID 6301268
2-[(dodecylcarbamothioylhydrazinylidene)methyl]benzoic acid
CID 3992206
methyl 2-[(Z)-[[2-(4-methoxyphenoxy)acetyl]hydrazinylidene]methyl]benzoate
CID 9217614
methyl 2-[(Z)-[[2-(2-methoxyphenoxy)acetyl]hydrazinylidene]methyl]benzoate
CID 9217540
1-ethyl-3-[(Z)-(2-hydroxy-3-nitrophenyl)methylideneamino]thiourea
CID 137066759
2-[(Z)-(phenylcarbamothioylhydrazinylidene)methyl]benzoic acid
CID 6311480
4-[(2Z)-2-[(2-methoxycarbonylphenyl)methylidene]hydrazinyl]benzoic acid
CID 8971364
[4-[(ethylcarbamothioylhydrazinylidene)methyl]-2-methoxyphenyl] benzoate
CID 4091558
[4-[(Z)-(ethylcarbamothioylhydrazinylidene)methyl]-2-methoxyphenyl] benzoate
CID 6007667

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(Z)-(ethylcarbamothioylhydrazinylidene)methyl]benzoate?
The IUPAC name of methyl 2-[(Z)-(ethylcarbamothioylhydrazinylidene)methyl]benzoate (CID 9215995) is methyl 2-[(Z)-(ethylcarbamothioylhydrazinylidene)methyl]benzoate.
What is the SMILES notation for methyl 2-[(Z)-(ethylcarbamothioylhydrazinylidene)methyl]benzoate?
The canonical SMILES for methyl 2-[(Z)-(ethylcarbamothioylhydrazinylidene)methyl]benzoate is CCNC(=S)N/N=C\c1ccccc1C(=O)OC.
What is the InChIKey of methyl 2-[(Z)-(ethylcarbamothioylhydrazinylidene)methyl]benzoate?
The InChIKey is ZCXLADJHFHJALO-ZSOIEALJSA-N. The full InChI is InChI=1S/C12H15N3O2S/c1-3-13-12(18)15-14-8-9-6-4-5-7-10(9)11(16)17-2/h4-8H,3H2,1-2H3,(H2,13,15,18)/b14-8-.
What are the key properties of methyl 2-[(Z)-(ethylcarbamothioylhydrazinylidene)methyl]benzoate?
methyl 2-[(Z)-(ethylcarbamothioylhydrazinylidene)methyl]benzoate has a molecular weight of 265.34 g/mol, XLogP of 1.29, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(Z)-(ethylcarbamothioylhydrazinylidene)methyl]benzoate is sourced from PubChem (CID 9215995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).