ethyl N,N'-bis(prop-2-enyl)carbamimidothioate

C9H16N2S — CID 88812387

IUPACethyl N,N'-bis(prop-2-enyl)carbamimidothioate
SMILESC=CC/N=C(/NCC=C)SCC
InChIInChI=1S/C9H16N2S/c1-4-7-10-9(12-6-3)11-8-5-2/h4-5H,1-2,6-8H2,3H3,(H,10,11)
InChIKeyKSZIMHYCSLIDNM-UHFFFAOYSA-N
MW184.31 g/mol
LogP2.06
Rot. Bonds5

About ethyl N,N'-bis(prop-2-enyl)carbamimidothioate

ethyl N,N'-bis(prop-2-enyl)carbamimidothioate (PubChem CID 88812387) has the molecular formula C9H16N2S and a molecular weight of 184.31 g/mol. Its IUPAC name is ethyl N,N'-bis(prop-2-enyl)carbamimidothioate.

Molecular Properties

Compound Nameethyl N,N'-bis(prop-2-enyl)carbamimidothioate
PubChem CID88812387
Molecular FormulaC9H16N2S
Molecular Weight184.31 g/mol
Exact Mass184.10
IUPAC Nameethyl N,N'-bis(prop-2-enyl)carbamimidothioate
SMILESC=CC/N=C(/NCC=C)SCC
InChIInChI=1S/C9H16N2S/c1-4-7-10-9(12-6-3)11-8-5-2/h4-5H,1-2,6-8H2,3H3,(H,10,11)
InChIKeyKSZIMHYCSLIDNM-UHFFFAOYSA-N
XLogP2.06
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.31
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-methylidene-N-prop-2-enyl-4H-1,3-thiazol-2-amine
CID 70560695
2-Allyliminotetrahydrothiazole
CID 588291
2-Allylthio-4,5-dihydroimidazole
CID 437652
3-[N,N'-bis(prop-2-enyl)carbamimidoyl]sulfanylpropyl N,N'-bis(prop-2-enyl)carbamimidothioate
CID 20442839
2-[N,N'-bis(prop-2-enyl)carbamimidoyl]sulfanylethyl N,N'-bis(prop-2-enyl)carbamimidothioate
CID 54466621
methyl N,N'-bis(prop-2-enyl)carbamimidothioate
CID 88476825
prop-2-enyl N-cyano-N'-prop-2-enylcarbamimidothioate
CID 88740284
[Ethylsulfanyl-(prop-2-enylamino)methylidene]-prop-2-enylazanium iodide
CID 88812386
prop-1-en-2-yl N-ethyl-N'-methylcarbamimidothioate
CID 123734277
prop-1-enyl N-ethyl-N'-methylcarbamimidothioate
CID 124018626
2-aminoethyl N'-heptyl-N-prop-2-enylcarbamimidothioate;dihydrobromide
CID 140328720
prop-2-enyl N'-(4-aminobutyl)carbamimidothioate
CID 141840517

Frequently Asked Questions

What is the IUPAC name of ethyl N,N'-bis(prop-2-enyl)carbamimidothioate?
The IUPAC name of ethyl N,N'-bis(prop-2-enyl)carbamimidothioate (CID 88812387) is ethyl N,N'-bis(prop-2-enyl)carbamimidothioate.
What is the SMILES notation for ethyl N,N'-bis(prop-2-enyl)carbamimidothioate?
The canonical SMILES for ethyl N,N'-bis(prop-2-enyl)carbamimidothioate is C=CC/N=C(/NCC=C)SCC.
What is the InChIKey of ethyl N,N'-bis(prop-2-enyl)carbamimidothioate?
The InChIKey is KSZIMHYCSLIDNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2S/c1-4-7-10-9(12-6-3)11-8-5-2/h4-5H,1-2,6-8H2,3H3,(H,10,11).
What are the key properties of ethyl N,N'-bis(prop-2-enyl)carbamimidothioate?
ethyl N,N'-bis(prop-2-enyl)carbamimidothioate has a molecular weight of 184.31 g/mol, XLogP of 2.06, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N,N'-bis(prop-2-enyl)carbamimidothioate is sourced from PubChem (CID 88812387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).