methyl (2E)-2-[carbamothioyl(methyl)hydrazinylidene]acetate

C5H9N3O2S — CID 15150732

IUPACmethyl (2E)-2-[carbamothioyl(methyl)hydrazinylidene]acetate
SMILESCOC(=O)/C=N/N(C)C(N)=S
InChIInChI=1S/C5H9N3O2S/c1-8(5(6)11)7-3-4(9)10-2/h3H,1-2H3,(H2,6,11)/b7-3+
InChIKeyPCNXWUMLIMKSCL-XVNBXDOJSA-N
MW175.21 g/mol
LogP-0.68
Rot. Bonds2

About methyl (2E)-2-[carbamothioyl(methyl)hydrazinylidene]acetate

methyl (2E)-2-[carbamothioyl(methyl)hydrazinylidene]acetate (PubChem CID 15150732) has the molecular formula C5H9N3O2S and a molecular weight of 175.21 g/mol. Its IUPAC name is methyl (2E)-2-[carbamothioyl(methyl)hydrazinylidene]acetate.

Molecular Properties

Compound Namemethyl (2E)-2-[carbamothioyl(methyl)hydrazinylidene]acetate
PubChem CID15150732
Molecular FormulaC5H9N3O2S
Molecular Weight175.21 g/mol
Exact Mass175.04
IUPAC Namemethyl (2E)-2-[carbamothioyl(methyl)hydrazinylidene]acetate
SMILESCOC(=O)/C=N/N(C)C(N)=S
InChIInChI=1S/C5H9N3O2S/c1-8(5(6)11)7-3-4(9)10-2/h3H,1-2H3,(H2,6,11)/b7-3+
InChIKeyPCNXWUMLIMKSCL-XVNBXDOJSA-N
XLogP-0.68
TPSA67.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.21
LogP ≤ 5-0.68
H-Bond Donors ≤ 51
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

1-[(E)-2-aminopropylideneamino]-1-methylthiourea
CID 142935969
carbamothioic S-acid;N,N-dimethylacetamide;O-methyl carbamothioate
CID 88607211
methyl 2-(formylhydrazinylidene)acetate
CID 54359132
methyl (Z)-3,4-diamino-4-oxobut-2-enoate
CID 15312014
methyl 2-ethoxycarbonyliminoacetate;hydrochloride
CID 88802258
methyl N-[(dimethylhydrazinylidene)methyl]-N-methylcarbamate
CID 71366215
methyl (E)-3-(2,2-dimethylhydrazinyl)but-2-enoate
CID 88630707
methyl 3-amino-4,4-difluorobut-2-enoate
CID 130897688
dimethyl octa-2,4,6-trienedioate
CID 5250542
methyl (2Z)-2-[ethyl-(4-methoxyphenyl)hydrazinylidene]acetate
CID 174940929
methyl 2-(iodomethoxyimino)acetate
CID 174905387
ethyl (2Z)-2-[bromo(2-hydroxypropyl)hydrazinylidene]acetate
CID 175254321

Frequently Asked Questions

What is the IUPAC name of methyl (2E)-2-[carbamothioyl(methyl)hydrazinylidene]acetate?
The IUPAC name of methyl (2E)-2-[carbamothioyl(methyl)hydrazinylidene]acetate (CID 15150732) is methyl (2E)-2-[carbamothioyl(methyl)hydrazinylidene]acetate.
What is the SMILES notation for methyl (2E)-2-[carbamothioyl(methyl)hydrazinylidene]acetate?
The canonical SMILES for methyl (2E)-2-[carbamothioyl(methyl)hydrazinylidene]acetate is COC(=O)/C=N/N(C)C(N)=S.
What is the InChIKey of methyl (2E)-2-[carbamothioyl(methyl)hydrazinylidene]acetate?
The InChIKey is PCNXWUMLIMKSCL-XVNBXDOJSA-N. The full InChI is InChI=1S/C5H9N3O2S/c1-8(5(6)11)7-3-4(9)10-2/h3H,1-2H3,(H2,6,11)/b7-3+.
What are the key properties of methyl (2E)-2-[carbamothioyl(methyl)hydrazinylidene]acetate?
methyl (2E)-2-[carbamothioyl(methyl)hydrazinylidene]acetate has a molecular weight of 175.21 g/mol, XLogP of -0.68, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-[carbamothioyl(methyl)hydrazinylidene]acetate is sourced from PubChem (CID 15150732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).