propa-1,2-dienyl N-methylethanimidothioate

C6H9NS — CID 143701509

IUPACpropa-1,2-dienyl N-methylethanimidothioate
SMILESC=C=CS/C(C)=N/C
InChIInChI=1S/C6H9NS/c1-4-5-8-6(2)7-3/h5H,1H2,2-3H3/b7-6+
InChIKeySDHYAEVYWLGNCD-VOTSOKGWSA-N
MW127.21 g/mol
LogP2.07
Rot. Bonds1

About propa-1,2-dienyl N-methylethanimidothioate

propa-1,2-dienyl N-methylethanimidothioate (PubChem CID 143701509) has the molecular formula C6H9NS and a molecular weight of 127.21 g/mol. Its IUPAC name is propa-1,2-dienyl N-methylethanimidothioate.

Molecular Properties

Compound Namepropa-1,2-dienyl N-methylethanimidothioate
PubChem CID143701509
Molecular FormulaC6H9NS
Molecular Weight127.21 g/mol
Exact Mass127.05
IUPAC Namepropa-1,2-dienyl N-methylethanimidothioate
SMILESC=C=CS/C(C)=N/C
InChIInChI=1S/C6H9NS/c1-4-5-8-6(2)7-3/h5H,1H2,2-3H3/b7-6+
InChIKeySDHYAEVYWLGNCD-VOTSOKGWSA-N
XLogP2.07
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.21
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

N-methyl-2-ethylsulfanyl-1-methylsulfanyl-2-propen-1-imine
CID 4059466
methyl 2-(methylsulfanyl)-N-methylbuta-2,3-dienimidothioate
CID 129752168
methyl N-methylbuta-2,3-dienimidothioate
CID 129864867
ethenyl N-methylethanimidothioate
CID 88529838
prop-1-en-2-yl N-methylethanimidothioate
CID 88870299
propan-2-yl N-methylethanimidothioate
CID 89016080
[(E)-prop-1-enyl] N-methylethanimidothioate
CID 89266207
methyl N-methylprop-2-enimidothioate
CID 91101058
prop-1-enyl N-methylethanimidothioate
CID 124034581
ethenyl N-methylpropanimidothioate
CID 142207543
[(E)-but-1-enyl] N-methylethanimidothioate
CID 142855409
ethane;ethenyl N-methylethanimidothioate
CID 142889079

Frequently Asked Questions

What is the IUPAC name of propa-1,2-dienyl N-methylethanimidothioate?
The IUPAC name of propa-1,2-dienyl N-methylethanimidothioate (CID 143701509) is propa-1,2-dienyl N-methylethanimidothioate.
What is the SMILES notation for propa-1,2-dienyl N-methylethanimidothioate?
The canonical SMILES for propa-1,2-dienyl N-methylethanimidothioate is C=C=CS/C(C)=N/C.
What is the InChIKey of propa-1,2-dienyl N-methylethanimidothioate?
The InChIKey is SDHYAEVYWLGNCD-VOTSOKGWSA-N. The full InChI is InChI=1S/C6H9NS/c1-4-5-8-6(2)7-3/h5H,1H2,2-3H3/b7-6+.
What are the key properties of propa-1,2-dienyl N-methylethanimidothioate?
propa-1,2-dienyl N-methylethanimidothioate has a molecular weight of 127.21 g/mol, XLogP of 2.07, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for propa-1,2-dienyl N-methylethanimidothioate is sourced from PubChem (CID 143701509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).