[6-[(carbamothioylhydrazinylidene)methyl]-3-pyridinyl] 2-ethoxyacetate

C11H14N4O3S — CID 4551327

IUPAC[6-[(carbamothioylhydrazinylidene)methyl]-3-pyridinyl] 2-ethoxyacetate
SMILESCCOCC(=O)Oc1ccc(C=NNC(N)=S)nc1
InChIInChI=1S/C11H14N4O3S/c1-2-17-7-10(16)18-9-4-3-8(13-6-9)5-14-15-11(12)19/h3-6H,2,7H2,1H3,(H3,12,15,19)
InChIKeyJIGAKJNGMYEKJA-UHFFFAOYSA-N
MW282.32 g/mol
LogP0.19
Rot. Bonds6

About [6-[(carbamothioylhydrazinylidene)methyl]-3-pyridinyl] 2-ethoxyacetate

[6-[(carbamothioylhydrazinylidene)methyl]-3-pyridinyl] 2-ethoxyacetate (PubChem CID 4551327) has the molecular formula C11H14N4O3S and a molecular weight of 282.32 g/mol. Its IUPAC name is [6-[(carbamothioylhydrazinylidene)methyl]-3-pyridinyl] 2-ethoxyacetate.

Molecular Properties

Compound Name[6-[(carbamothioylhydrazinylidene)methyl]-3-pyridinyl] 2-ethoxyacetate
PubChem CID4551327
Molecular FormulaC11H14N4O3S
Molecular Weight282.32 g/mol
Exact Mass282.08
IUPAC Name[6-[(carbamothioylhydrazinylidene)methyl]-3-pyridinyl] 2-ethoxyacetate
SMILESCCOCC(=O)Oc1ccc(C=NNC(N)=S)nc1
InChIInChI=1S/C11H14N4O3S/c1-2-17-7-10(16)18-9-4-3-8(13-6-9)5-14-15-11(12)19/h3-6H,2,7H2,1H3,(H3,12,15,19)
InChIKeyJIGAKJNGMYEKJA-UHFFFAOYSA-N
XLogP0.19
TPSA98.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.32
LogP ≤ 50.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

[[5-(trifluoromethoxy)-2-pyridinyl]methylideneamino]thiourea
CID 4002121
N-[6-[(E)-(carbamothioylhydrazinylidene)methyl]-3-pyridinyl]acetamide
CID 10399269
[4-[(carbamothioylhydrazinylidene)methyl]phenyl] propanoate
CID 168535389
[(E)-[5-(methylamino)-2-pyridinyl]methylideneamino]thiourea
CID 10219945
ethyl 2-[4-[(carbamothioylhydrazinylidene)methyl]-2-methoxyphenoxy]acetate
CID 4279032
[(E)-(4-propoxyphenyl)methylideneamino]thiourea
CID 6881283
[(Z)-pyridin-2-ylmethylideneamino]thiourea
CID 5354113
ethyl 3-[3-[(carbamothioylhydrazinylidene)methyl]phenoxy]propanoate
CID 168535660
2-ethoxy-N-[(E)-(4-ethoxyphenyl)methylideneamino]acetamide
CID 17141081
[(Z)-(3,4-diethoxyphenyl)methylideneamino]thiourea
CID 5354424
methyl 2-[2-[(Z)-(carbamothioylhydrazinylidene)methyl]phenoxy]acetate
CID 71670011
[[4-(2-methylprop-2-enoxy)phenyl]methylideneamino]thiourea
CID 85334914

Frequently Asked Questions

What is the IUPAC name of [6-[(carbamothioylhydrazinylidene)methyl]-3-pyridinyl] 2-ethoxyacetate?
The IUPAC name of [6-[(carbamothioylhydrazinylidene)methyl]-3-pyridinyl] 2-ethoxyacetate (CID 4551327) is [6-[(carbamothioylhydrazinylidene)methyl]-3-pyridinyl] 2-ethoxyacetate.
What is the SMILES notation for [6-[(carbamothioylhydrazinylidene)methyl]-3-pyridinyl] 2-ethoxyacetate?
The canonical SMILES for [6-[(carbamothioylhydrazinylidene)methyl]-3-pyridinyl] 2-ethoxyacetate is CCOCC(=O)Oc1ccc(C=NNC(N)=S)nc1.
What is the InChIKey of [6-[(carbamothioylhydrazinylidene)methyl]-3-pyridinyl] 2-ethoxyacetate?
The InChIKey is JIGAKJNGMYEKJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O3S/c1-2-17-7-10(16)18-9-4-3-8(13-6-9)5-14-15-11(12)19/h3-6H,2,7H2,1H3,(H3,12,15,19).
What are the key properties of [6-[(carbamothioylhydrazinylidene)methyl]-3-pyridinyl] 2-ethoxyacetate?
[6-[(carbamothioylhydrazinylidene)methyl]-3-pyridinyl] 2-ethoxyacetate has a molecular weight of 282.32 g/mol, XLogP of 0.19, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(carbamothioylhydrazinylidene)methyl]-3-pyridinyl] 2-ethoxyacetate is sourced from PubChem (CID 4551327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).