(E)-3-[[amino(methylsulfanyl)methylidene]amino]-2-methylidenepent-3-enoic acid

C8H12N2O2S — CID 155706553

IUPAC(E)-3-[[amino(methylsulfanyl)methylidene]amino]-2-methylidenepent-3-enoic acid
SMILESC=C(C(=O)O)C(=C\C)/N=C(/N)SC
InChIInChI=1S/C8H12N2O2S/c1-4-6(5(2)7(11)12)10-8(9)13-3/h4H,2H2,1,3H3,(H2,9,10)(H,11,12)/b6-4+
InChIKeyPYWDTVIQJRPFCP-GQCTYLIASA-N
MW200.26 g/mol
LogP1.21
Rot. Bonds3

About (E)-3-[[amino(methylsulfanyl)methylidene]amino]-2-methylidenepent-3-enoic acid

(E)-3-[[amino(methylsulfanyl)methylidene]amino]-2-methylidenepent-3-enoic acid (PubChem CID 155706553) has the molecular formula C8H12N2O2S and a molecular weight of 200.26 g/mol. Its IUPAC name is (E)-3-[[amino(methylsulfanyl)methylidene]amino]-2-methylidenepent-3-enoic acid.

Molecular Properties

Compound Name(E)-3-[[amino(methylsulfanyl)methylidene]amino]-2-methylidenepent-3-enoic acid
PubChem CID155706553
Molecular FormulaC8H12N2O2S
Molecular Weight200.26 g/mol
Exact Mass200.06
IUPAC Name(E)-3-[[amino(methylsulfanyl)methylidene]amino]-2-methylidenepent-3-enoic acid
SMILESC=C(C(=O)O)C(=C\C)/N=C(/N)SC
InChIInChI=1S/C8H12N2O2S/c1-4-6(5(2)7(11)12)10-8(9)13-3/h4H,2H2,1,3H3,(H2,9,10)(H,11,12)/b6-4+
InChIKeyPYWDTVIQJRPFCP-GQCTYLIASA-N
XLogP1.21
TPSA75.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.26
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

methyl (NE)-N-[amino(methylsulfanyl)methylidene]carbamate
CID 6509661
methyl N'-carbamothioylcarbamimidothioate
CID 11744796
3-carbamoyl-2-methylidenebut-3-enoic acid
CID 71342236
CID 89154082
CID 89154082
(Z)-2-(1-carboxyprop-2-enylideneamino)but-2-enoic acid
CID 129103558
hydron;methyl N'-aminocarbamimidothioate;iodide
CID 90229300
methyl N'-[(Z)-4-imino-5-[[2-(iodomethyl)-4-oxoazetidin-3-yl]amino]-5-oxopent-2-en-3-yl]carbamimidothioate
CID 118102154
2-methylidenepropanedioic acid;hydrate
CID 158875494
[amino(methylsulfanyl)methylidene]azanium;ethene-1,1-diamine
CID 159951875
methyl N'-(2-aminoethanethioyl)carbamimidothioate
CID 166686871
(E,5E)-5-ethylidene-3-hydroxy-2-methylidenehex-3-enedioic acid
CID 145434426
methyl N'-(cyclohexylcarbamoyl)carbamimidothioate
CID 13381776

Frequently Asked Questions

What is the IUPAC name of (E)-3-[[amino(methylsulfanyl)methylidene]amino]-2-methylidenepent-3-enoic acid?
The IUPAC name of (E)-3-[[amino(methylsulfanyl)methylidene]amino]-2-methylidenepent-3-enoic acid (CID 155706553) is (E)-3-[[amino(methylsulfanyl)methylidene]amino]-2-methylidenepent-3-enoic acid.
What is the SMILES notation for (E)-3-[[amino(methylsulfanyl)methylidene]amino]-2-methylidenepent-3-enoic acid?
The canonical SMILES for (E)-3-[[amino(methylsulfanyl)methylidene]amino]-2-methylidenepent-3-enoic acid is C=C(C(=O)O)C(=C\C)/N=C(/N)SC.
What is the InChIKey of (E)-3-[[amino(methylsulfanyl)methylidene]amino]-2-methylidenepent-3-enoic acid?
The InChIKey is PYWDTVIQJRPFCP-GQCTYLIASA-N. The full InChI is InChI=1S/C8H12N2O2S/c1-4-6(5(2)7(11)12)10-8(9)13-3/h4H,2H2,1,3H3,(H2,9,10)(H,11,12)/b6-4+.
What are the key properties of (E)-3-[[amino(methylsulfanyl)methylidene]amino]-2-methylidenepent-3-enoic acid?
(E)-3-[[amino(methylsulfanyl)methylidene]amino]-2-methylidenepent-3-enoic acid has a molecular weight of 200.26 g/mol, XLogP of 1.21, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[[amino(methylsulfanyl)methylidene]amino]-2-methylidenepent-3-enoic acid is sourced from PubChem (CID 155706553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).