[1-oxo-1-(prop-2-enylamino)propan-2-yl] N-(diaminomethylidene)carbamimidothioate

C8H15N5OS — CID 83083193

IUPAC[1-oxo-1-(prop-2-enylamino)propan-2-yl] N-(diaminomethylidene)carbamimidothioate
SMILES[H]/N=C(\N=C(N)N)SC(C)C(=O)NCC=C
InChIInChI=1S/C8H15N5OS/c1-3-4-12-6(14)5(2)15-8(11)13-7(9)10/h3,5H,1,4H2,2H3,(H,12,14)(H5,9,10,11,13)
InChIKeyAZTWTKASMAPYJZ-UHFFFAOYSA-N
MW229.31 g/mol
LogP-0.38
Rot. Bonds4

About [1-oxo-1-(prop-2-enylamino)propan-2-yl] N-(diaminomethylidene)carbamimidothioate

[1-oxo-1-(prop-2-enylamino)propan-2-yl] N-(diaminomethylidene)carbamimidothioate (PubChem CID 83083193) has the molecular formula C8H15N5OS and a molecular weight of 229.31 g/mol. Its IUPAC name is [1-oxo-1-(prop-2-enylamino)propan-2-yl] N-(diaminomethylidene)carbamimidothioate.

Molecular Properties

Compound Name[1-oxo-1-(prop-2-enylamino)propan-2-yl] N-(diaminomethylidene)carbamimidothioate
PubChem CID83083193
Molecular FormulaC8H15N5OS
Molecular Weight229.31 g/mol
Exact Mass229.10
IUPAC Name[1-oxo-1-(prop-2-enylamino)propan-2-yl] N-(diaminomethylidene)carbamimidothioate
SMILES[H]/N=C(\N=C(N)N)SC(C)C(=O)NCC=C
InChIInChI=1S/C8H15N5OS/c1-3-4-12-6(14)5(2)15-8(11)13-7(9)10/h3,5H,1,4H2,2H3,(H,12,14)(H5,9,10,11,13)
InChIKeyAZTWTKASMAPYJZ-UHFFFAOYSA-N
XLogP-0.38
TPSA117.35 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.31
LogP ≤ 5-0.38
H-Bond Donors ≤ 54
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

[1-(azepan-1-yl)-1-oxopropan-2-yl] N-(diaminomethylidene)carbamimidothioate
CID 83082665
2-[1-oxo-1-(prop-2-enylamino)propan-2-yl]sulfanylpropanoic acid
CID 43086545
2-methyl-N-prop-2-enylpropanamide;dihydrochloride
CID 174572104
2-methyl-N-prop-2-enylbutanamide
CID 20811204
(2S)-2-chloro-N-prop-2-enylpropanamide
CID 14203945
(2R)-2-methyl-N-prop-2-enylbutanamide
CID 55303611
2-(carbamoylamino)-3-methyl-N-prop-2-enylbutanamide
CID 60636446
2-methoxy-N-prop-2-enylpropanamide
CID 100983783
[2-oxo-2-(prop-2-enylamino)ethyl] carbamimidothioate
CID 65212148
2,3-dimethyl-4-oxo-4-(prop-2-enylamino)butanoic acid
CID 58883098
2-[[5-(aminomethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylpropanamide
CID 63315278
2-hydroxy-N,N'-bis(prop-2-enyl)propanediamide
CID 59934483

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(prop-2-enylamino)propan-2-yl] N-(diaminomethylidene)carbamimidothioate?
The IUPAC name of [1-oxo-1-(prop-2-enylamino)propan-2-yl] N-(diaminomethylidene)carbamimidothioate (CID 83083193) is [1-oxo-1-(prop-2-enylamino)propan-2-yl] N-(diaminomethylidene)carbamimidothioate.
What is the SMILES notation for [1-oxo-1-(prop-2-enylamino)propan-2-yl] N-(diaminomethylidene)carbamimidothioate?
The canonical SMILES for [1-oxo-1-(prop-2-enylamino)propan-2-yl] N-(diaminomethylidene)carbamimidothioate is [H]/N=C(\N=C(N)N)SC(C)C(=O)NCC=C.
What is the InChIKey of [1-oxo-1-(prop-2-enylamino)propan-2-yl] N-(diaminomethylidene)carbamimidothioate?
The InChIKey is AZTWTKASMAPYJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N5OS/c1-3-4-12-6(14)5(2)15-8(11)13-7(9)10/h3,5H,1,4H2,2H3,(H,12,14)(H5,9,10,11,13).
What are the key properties of [1-oxo-1-(prop-2-enylamino)propan-2-yl] N-(diaminomethylidene)carbamimidothioate?
[1-oxo-1-(prop-2-enylamino)propan-2-yl] N-(diaminomethylidene)carbamimidothioate has a molecular weight of 229.31 g/mol, XLogP of -0.38, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(prop-2-enylamino)propan-2-yl] N-(diaminomethylidene)carbamimidothioate is sourced from PubChem (CID 83083193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).