methyl N'-[(E)-2-(dimethylamino)ethenyl]carbamimidothioate

C6H13N3S — CID 76851920

IUPACmethyl N'-[(E)-2-(dimethylamino)ethenyl]carbamimidothioate
SMILESCS/C(N)=N\C=C\N(C)C
InChIInChI=1S/C6H13N3S/c1-9(2)5-4-8-6(7)10-3/h4-5H,1-3H3,(H2,7,8)/b5-4+
InChIKeyYWEHTCVXRFOTAD-SNAWJCMRSA-N
MW159.26 g/mol
LogP0.70
Rot. Bonds2

About methyl N'-[(E)-2-(dimethylamino)ethenyl]carbamimidothioate

methyl N'-[(E)-2-(dimethylamino)ethenyl]carbamimidothioate (PubChem CID 76851920) has the molecular formula C6H13N3S and a molecular weight of 159.26 g/mol. Its IUPAC name is methyl N'-[(E)-2-(dimethylamino)ethenyl]carbamimidothioate.

Molecular Properties

Compound Namemethyl N'-[(E)-2-(dimethylamino)ethenyl]carbamimidothioate
PubChem CID76851920
Molecular FormulaC6H13N3S
Molecular Weight159.26 g/mol
Exact Mass159.08
IUPAC Namemethyl N'-[(E)-2-(dimethylamino)ethenyl]carbamimidothioate
SMILESCS/C(N)=N\C=C\N(C)C
InChIInChI=1S/C6H13N3S/c1-9(2)5-4-8-6(7)10-3/h4-5H,1-3H3,(H2,7,8)/b5-4+
InChIKeyYWEHTCVXRFOTAD-SNAWJCMRSA-N
XLogP0.70
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.26
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl N'-[(Z)-but-1-enyl]carbamimidothioate
CID 144920980
methyl N'-(dihydroxyamino)carbamimidothioate
CID 4542680
2-[(Z)-2-(dimethylamino)ethenyl]iminoacetaldehyde
CID 143328356
hydron;methyl N'-aminocarbamimidothioate;iodide
CID 90229300
methyl N'-carbamothioylcarbamimidothioate
CID 11744796
methyl N'-[(1E,4Z,6E)-6-ethylidene-9-fluoro-7-methoxy-3-methylnona-1,4-dienyl]carbamimidothioate
CID 129313204
methyl N'-ethylcarbamimidothioate;hydrochloride
CID 158305401
methyl N'-methylsulfonylcarbamimidothioate
CID 10654681
methyl N'-sulfamoylcarbamimidothioate
CID 86147614
methyl (E)-3-(dimethylamino)prop-2-enimidothioate;hydroiodide
CID 11659083
methyl N'-(dimethylamino)-N-formyl-N-methylcarbamimidothioate
CID 142076263
N,N-dimethylformamide;methylsulfanylmethane
CID 158808099

Frequently Asked Questions

What is the IUPAC name of methyl N'-[(E)-2-(dimethylamino)ethenyl]carbamimidothioate?
The IUPAC name of methyl N'-[(E)-2-(dimethylamino)ethenyl]carbamimidothioate (CID 76851920) is methyl N'-[(E)-2-(dimethylamino)ethenyl]carbamimidothioate.
What is the SMILES notation for methyl N'-[(E)-2-(dimethylamino)ethenyl]carbamimidothioate?
The canonical SMILES for methyl N'-[(E)-2-(dimethylamino)ethenyl]carbamimidothioate is CS/C(N)=N\C=C\N(C)C.
What is the InChIKey of methyl N'-[(E)-2-(dimethylamino)ethenyl]carbamimidothioate?
The InChIKey is YWEHTCVXRFOTAD-SNAWJCMRSA-N. The full InChI is InChI=1S/C6H13N3S/c1-9(2)5-4-8-6(7)10-3/h4-5H,1-3H3,(H2,7,8)/b5-4+.
What are the key properties of methyl N'-[(E)-2-(dimethylamino)ethenyl]carbamimidothioate?
methyl N'-[(E)-2-(dimethylamino)ethenyl]carbamimidothioate has a molecular weight of 159.26 g/mol, XLogP of 0.70, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N'-[(E)-2-(dimethylamino)ethenyl]carbamimidothioate is sourced from PubChem (CID 76851920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).