methyl 4-[N-(1-aminoethylidene)carbamimidoyl]sulfanyl-3-oxobutanoate

C8H13N3O3S — CID 163676337

IUPACmethyl 4-[N-(1-aminoethylidene)carbamimidoyl]sulfanyl-3-oxobutanoate
SMILES[H]/N=C(\N=C(C)N)SCC(=O)CC(=O)OC
InChIInChI=1S/C8H13N3O3S/c1-5(9)11-8(10)15-4-6(12)3-7(13)14-2/h3-4H2,1-2H3,(H3,9,10,11)
InChIKeyJHAGVPDTVKAFTB-UHFFFAOYSA-N
MW231.28 g/mol
LogP0.16
Rot. Bonds4

About methyl 4-[N-(1-aminoethylidene)carbamimidoyl]sulfanyl-3-oxobutanoate

methyl 4-[N-(1-aminoethylidene)carbamimidoyl]sulfanyl-3-oxobutanoate (PubChem CID 163676337) has the molecular formula C8H13N3O3S and a molecular weight of 231.28 g/mol. Its IUPAC name is methyl 4-[N-(1-aminoethylidene)carbamimidoyl]sulfanyl-3-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-[N-(1-aminoethylidene)carbamimidoyl]sulfanyl-3-oxobutanoate
PubChem CID163676337
Molecular FormulaC8H13N3O3S
Molecular Weight231.28 g/mol
Exact Mass231.07
IUPAC Namemethyl 4-[N-(1-aminoethylidene)carbamimidoyl]sulfanyl-3-oxobutanoate
SMILES[H]/N=C(\N=C(C)N)SCC(=O)CC(=O)OC
InChIInChI=1S/C8H13N3O3S/c1-5(9)11-8(10)15-4-6(12)3-7(13)14-2/h3-4H2,1-2H3,(H3,9,10,11)
InChIKeyJHAGVPDTVKAFTB-UHFFFAOYSA-N
XLogP0.16
TPSA105.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.28
LogP ≤ 50.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze methyl 4-[N-(1-aminoethylidene)carbamimidoyl]sulfanyl-3-oxobutanoate with MolForge

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Related Compounds

methyl 4-[N-(diaminomethylidene)carbamimidoyl]sulfanylbutanoate
CID 83083454
[2-(butylamino)-2-oxoethyl] N-(diaminomethylidene)carbamimidothioate
CID 83082505
methyl 4-ethylsulfanyl-3-oxobutanoate
CID 14002634
[2-(cyclopropylcarbamoylamino)-2-oxoethyl] N-(diaminomethylidene)carbamimidothioate
CID 83082361
methyl 4-(2-acetyloxyethylsulfanyl)-3-oxobutanoate
CID 54013359
[2-(4-methylpiperazin-1-yl)-2-oxoethyl] N-(diaminomethylidene)carbamimidothioate
CID 83083300
[2-[cyclopropyl(methyl)amino]-2-oxoethyl] N-(diaminomethylidene)carbamimidothioate
CID 83083502
methyl 5-[[N-(diaminomethylidene)carbamimidoyl]sulfanylmethyl]furan-2-carboxylate
CID 83083324
[2-oxo-2-[(3-propan-2-yl-1,2-oxazol-5-yl)amino]ethyl] N-(diaminomethylidene)carbamimidothioate
CID 83083553
2-(2-methoxyethoxy)ethyl N-(diaminomethylidene)carbamimidothioate
CID 83083148
methyl 2-aminoacetate;propane-1,2-diimine
CID 145275469
methyl 4-butylsulfanyl-3-oxobutanoate
CID 14002636

Frequently Asked Questions

What is the IUPAC name of methyl 4-[N-(1-aminoethylidene)carbamimidoyl]sulfanyl-3-oxobutanoate?
The IUPAC name of methyl 4-[N-(1-aminoethylidene)carbamimidoyl]sulfanyl-3-oxobutanoate (CID 163676337) is methyl 4-[N-(1-aminoethylidene)carbamimidoyl]sulfanyl-3-oxobutanoate.
What is the SMILES notation for methyl 4-[N-(1-aminoethylidene)carbamimidoyl]sulfanyl-3-oxobutanoate?
The canonical SMILES for methyl 4-[N-(1-aminoethylidene)carbamimidoyl]sulfanyl-3-oxobutanoate is [H]/N=C(\N=C(C)N)SCC(=O)CC(=O)OC.
What is the InChIKey of methyl 4-[N-(1-aminoethylidene)carbamimidoyl]sulfanyl-3-oxobutanoate?
The InChIKey is JHAGVPDTVKAFTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O3S/c1-5(9)11-8(10)15-4-6(12)3-7(13)14-2/h3-4H2,1-2H3,(H3,9,10,11).
What are the key properties of methyl 4-[N-(1-aminoethylidene)carbamimidoyl]sulfanyl-3-oxobutanoate?
methyl 4-[N-(1-aminoethylidene)carbamimidoyl]sulfanyl-3-oxobutanoate has a molecular weight of 231.28 g/mol, XLogP of 0.16, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[N-(1-aminoethylidene)carbamimidoyl]sulfanyl-3-oxobutanoate is sourced from PubChem (CID 163676337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).