prop-2-enoxymethyl carbamimidothioate

C5H10N2OS — CID 166606970

IUPACprop-2-enoxymethyl carbamimidothioate
SMILES[H]/N=C(/N)SCOCC=C
InChIInChI=1S/C5H10N2OS/c1-2-3-8-4-9-5(6)7/h2H,1,3-4H2,(H3,6,7)
InChIKeyKXGIZRBFYNQAED-UHFFFAOYSA-N
MW146.22 g/mol
LogP0.77
Rot. Bonds4

About prop-2-enoxymethyl carbamimidothioate

prop-2-enoxymethyl carbamimidothioate (PubChem CID 166606970) has the molecular formula C5H10N2OS and a molecular weight of 146.22 g/mol. Its IUPAC name is prop-2-enoxymethyl carbamimidothioate.

Molecular Properties

Compound Nameprop-2-enoxymethyl carbamimidothioate
PubChem CID166606970
Molecular FormulaC5H10N2OS
Molecular Weight146.22 g/mol
Exact Mass146.05
IUPAC Nameprop-2-enoxymethyl carbamimidothioate
SMILES[H]/N=C(/N)SCOCC=C
InChIInChI=1S/C5H10N2OS/c1-2-3-8-4-9-5(6)7/h2H,1,3-4H2,(H3,6,7)
InChIKeyKXGIZRBFYNQAED-UHFFFAOYSA-N
XLogP0.77
TPSA59.10 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.22
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'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

propoxymethyl carbamimidothioate
CID 55288894
cyclopropylmethoxymethyl carbamimidothioate
CID 106931259
2-carbamimidoylsulfanylethyl carbamimidothioate dibromide
CID 21236844
propan-2-yloxymethyl carbamimidothioate
CID 55288893
[2-oxo-2-(prop-2-enylamino)ethyl] carbamimidothioate
CID 65212148
3-(prop-2-enoxymethylsulfanylmethoxy)prop-1-ene
CID 87996510
2-(2-hydroxyethoxy)ethyl carbamimidothioate
CID 65212281
2-hydrazinylideneethyl carbamimidothioate
CID 171036739
3-ethoxypropyl carbamimidothioate
CID 65212394
ethyl carbamimidothioate;prop-2-en-1-amine;2-prop-2-enylguanidine;hydrate;dihydrobromide
CID 159930918
2,2-dimethoxyethyl carbamimidothioate
CID 81090659
2-carbamimidoylsulfanylethyl carbamimidothioate;2,2,2-trifluoroacetic acid
CID 54607664

Frequently Asked Questions

What is the IUPAC name of prop-2-enoxymethyl carbamimidothioate?
The IUPAC name of prop-2-enoxymethyl carbamimidothioate (CID 166606970) is prop-2-enoxymethyl carbamimidothioate.
What is the SMILES notation for prop-2-enoxymethyl carbamimidothioate?
The canonical SMILES for prop-2-enoxymethyl carbamimidothioate is [H]/N=C(/N)SCOCC=C.
What is the InChIKey of prop-2-enoxymethyl carbamimidothioate?
The InChIKey is KXGIZRBFYNQAED-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10N2OS/c1-2-3-8-4-9-5(6)7/h2H,1,3-4H2,(H3,6,7).
What are the key properties of prop-2-enoxymethyl carbamimidothioate?
prop-2-enoxymethyl carbamimidothioate has a molecular weight of 146.22 g/mol, XLogP of 0.77, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enoxymethyl carbamimidothioate is sourced from PubChem (CID 166606970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).