[2-oxo-2-(prop-2-enylamino)ethyl] carbamimidothioate

C6H11N3OS — CID 65212148

IUPAC[2-oxo-2-(prop-2-enylamino)ethyl] carbamimidothioate
SMILES[H]/N=C(\N)SCC(=O)NCC=C
InChIInChI=1S/C6H11N3OS/c1-2-3-9-5(10)4-11-6(7)8/h2H,1,3-4H2,(H3,7,8)(H,9,10)
InChIKeyVPMUSQRJMPOMJZ-UHFFFAOYSA-N
MW173.24 g/mol
LogP-0.08
Rot. Bonds4

About [2-oxo-2-(prop-2-enylamino)ethyl] carbamimidothioate

[2-oxo-2-(prop-2-enylamino)ethyl] carbamimidothioate (PubChem CID 65212148) has the molecular formula C6H11N3OS and a molecular weight of 173.24 g/mol. Its IUPAC name is [2-oxo-2-(prop-2-enylamino)ethyl] carbamimidothioate.

Molecular Properties

Compound Name[2-oxo-2-(prop-2-enylamino)ethyl] carbamimidothioate
PubChem CID65212148
Molecular FormulaC6H11N3OS
Molecular Weight173.24 g/mol
Exact Mass173.06
IUPAC Name[2-oxo-2-(prop-2-enylamino)ethyl] carbamimidothioate
SMILES[H]/N=C(\N)SCC(=O)NCC=C
InChIInChI=1S/C6H11N3OS/c1-2-3-9-5(10)4-11-6(7)8/h2H,1,3-4H2,(H3,7,8)(H,9,10)
InChIKeyVPMUSQRJMPOMJZ-UHFFFAOYSA-N
XLogP-0.08
TPSA78.97 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.24
LogP ≤ 5-0.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] carbamimidothioate
CID 60641794
[2-(4-bromoanilino)-2-oxoethyl] carbamimidothioate
CID 60642033
2-(2-amino-2-methylpropyl)sulfanyl-N-prop-2-enylacetamide
CID 66222711
N-prop-2-enyl(113C)but-3-enamide
CID 173349564
2-(3-aminobutylsulfanyl)-N-prop-2-enylacetamide
CID 66232827
2-hydrazinyl-N-prop-2-enylacetamide
CID 83694224
prop-2-enoxymethyl carbamimidothioate
CID 166606970
2-phosphanyl-N-prop-2-enylacetamide
CID 88653876
4-(diaminomethylideneamino)-N-prop-2-enylbutanamide;hydrochloride
CID 44522987
[2-[(5-methyl-1,3,4-oxadiazol-2-yl)amino]-2-oxoethyl] carbamimidothioate
CID 65211655
[2-(2-bromoanilino)-2-oxoethyl] carbamimidothioate
CID 60641891
[1-oxo-1-(prop-2-enylamino)propan-2-yl] N-(diaminomethylidene)carbamimidothioate
CID 83083193

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(prop-2-enylamino)ethyl] carbamimidothioate?
The IUPAC name of [2-oxo-2-(prop-2-enylamino)ethyl] carbamimidothioate (CID 65212148) is [2-oxo-2-(prop-2-enylamino)ethyl] carbamimidothioate.
What is the SMILES notation for [2-oxo-2-(prop-2-enylamino)ethyl] carbamimidothioate?
The canonical SMILES for [2-oxo-2-(prop-2-enylamino)ethyl] carbamimidothioate is [H]/N=C(\N)SCC(=O)NCC=C.
What is the InChIKey of [2-oxo-2-(prop-2-enylamino)ethyl] carbamimidothioate?
The InChIKey is VPMUSQRJMPOMJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11N3OS/c1-2-3-9-5(10)4-11-6(7)8/h2H,1,3-4H2,(H3,7,8)(H,9,10).
What are the key properties of [2-oxo-2-(prop-2-enylamino)ethyl] carbamimidothioate?
[2-oxo-2-(prop-2-enylamino)ethyl] carbamimidothioate has a molecular weight of 173.24 g/mol, XLogP of -0.08, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(prop-2-enylamino)ethyl] carbamimidothioate is sourced from PubChem (CID 65212148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).