[(E)-4-methyliminobut-2-enyl] carbamimidothioate

C6H11N3S — CID 126757562

IUPAC[(E)-4-methyliminobut-2-enyl] carbamimidothioate
SMILES[H]/N=C(\N)SC/C=C/C=N/C
InChIInChI=1S/C6H11N3S/c1-9-4-2-3-5-10-6(7)8/h2-4H,5H2,1H3,(H3,7,8)/b3-2+,9-4+
InChIKeyFDPJOLWHHRJYFH-DSXPNFDZSA-N
MW157.24 g/mol
LogP0.87
Rot. Bonds3

About [(E)-4-methyliminobut-2-enyl] carbamimidothioate

[(E)-4-methyliminobut-2-enyl] carbamimidothioate (PubChem CID 126757562) has the molecular formula C6H11N3S and a molecular weight of 157.24 g/mol. Its IUPAC name is [(E)-4-methyliminobut-2-enyl] carbamimidothioate.

Molecular Properties

Compound Name[(E)-4-methyliminobut-2-enyl] carbamimidothioate
PubChem CID126757562
Molecular FormulaC6H11N3S
Molecular Weight157.24 g/mol
Exact Mass157.07
IUPAC Name[(E)-4-methyliminobut-2-enyl] carbamimidothioate
SMILES[H]/N=C(\N)SC/C=C/C=N/C
InChIInChI=1S/C6H11N3S/c1-9-4-2-3-5-10-6(7)8/h2-4H,5H2,1H3,(H3,7,8)/b3-2+,9-4+
InChIKeyFDPJOLWHHRJYFH-DSXPNFDZSA-N
XLogP0.87
TPSA62.23 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.24
LogP ≤ 50.87
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'}

Analyze [(E)-4-methyliminobut-2-enyl] carbamimidothioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-hydrazinylideneethyl carbamimidothioate
CID 171036739
(4-carbamimidoylsulfanyl-3-methylbut-2-enyl) carbamimidothioate;dihydrobromide
CID 131874736
2-carbamimidoylsulfanylethyl carbamimidothioate dibromide
CID 21236844
[(Z)-octadec-9-enyl] carbamimidothioate
CID 132599711
4,4,4-trifluorobutyl carbamimidothioate
CID 87719509
2-ethylsulfinylethyl carbamimidothioate
CID 2054872
[8-(carbamimidoylsulfanylmethyl)biphenylen-1-yl]methyl carbamimidothioate;ethane
CID 90691481
2,2-dimethoxyethyl carbamimidothioate
CID 81090659
[(2R)-2-methylbutyl] carbamimidothioate
CID 3084888
propan-2-yloxymethyl carbamimidothioate
CID 55288893
diethylamino carbamimidothioate
CID 150672917
3,3-diethoxypropyl carbamimidothioate
CID 81090658

Frequently Asked Questions

What is the IUPAC name of [(E)-4-methyliminobut-2-enyl] carbamimidothioate?
The IUPAC name of [(E)-4-methyliminobut-2-enyl] carbamimidothioate (CID 126757562) is [(E)-4-methyliminobut-2-enyl] carbamimidothioate.
What is the SMILES notation for [(E)-4-methyliminobut-2-enyl] carbamimidothioate?
The canonical SMILES for [(E)-4-methyliminobut-2-enyl] carbamimidothioate is [H]/N=C(\N)SC/C=C/C=N/C.
What is the InChIKey of [(E)-4-methyliminobut-2-enyl] carbamimidothioate?
The InChIKey is FDPJOLWHHRJYFH-DSXPNFDZSA-N. The full InChI is InChI=1S/C6H11N3S/c1-9-4-2-3-5-10-6(7)8/h2-4H,5H2,1H3,(H3,7,8)/b3-2+,9-4+.
What are the key properties of [(E)-4-methyliminobut-2-enyl] carbamimidothioate?
[(E)-4-methyliminobut-2-enyl] carbamimidothioate has a molecular weight of 157.24 g/mol, XLogP of 0.87, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-4-methyliminobut-2-enyl] carbamimidothioate is sourced from PubChem (CID 126757562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).