ethyl carbamimidothioate;prop-2-en-1-amine;2-prop-2-enylguanidine;hydrate;dihydrobromide

C10H28Br2N6OS — CID 159930918

IUPACethyl carbamimidothioate;prop-2-en-1-amine;2-prop-2-enylguanidine;hydrate;dihydrobromide
SMILESBr.Br.C=CCN.C=CCN=C(N)N.O.[H]/N=C(/N)SCC
InChIInChI=1S/C4H9N3.C3H8N2S.C3H7N.2BrH.H2O/c1-2-3-7-4(5)6;1-2-6-3(4)5;1-2-3-4;;;/h2H,1,3H2,(H4,5,6,7);2H2,1H3,(H3,4,5);2H,1,3-4H2;2*1H;1H2
InChIKeyIWRFCATWRHIAFR-UHFFFAOYSA-N
MW440.25 g/mol
LogP0.54
Rot. Bonds4

About ethyl carbamimidothioate;prop-2-en-1-amine;2-prop-2-enylguanidine;hydrate;dihydrobromide

ethyl carbamimidothioate;prop-2-en-1-amine;2-prop-2-enylguanidine;hydrate;dihydrobromide (PubChem CID 159930918) has the molecular formula C10H28Br2N6OS and a molecular weight of 440.25 g/mol. Its IUPAC name is ethyl carbamimidothioate;prop-2-en-1-amine;2-prop-2-enylguanidine;hydrate;dihydrobromide.

Molecular Properties

Compound Nameethyl carbamimidothioate;prop-2-en-1-amine;2-prop-2-enylguanidine;hydrate;dihydrobromide
PubChem CID159930918
Molecular FormulaC10H28Br2N6OS
Molecular Weight440.25 g/mol
Exact Mass438.04
IUPAC Nameethyl carbamimidothioate;prop-2-en-1-amine;2-prop-2-enylguanidine;hydrate;dihydrobromide
SMILESBr.Br.C=CCN.C=CCN=C(N)N.O.[H]/N=C(/N)SCC
InChIInChI=1S/C4H9N3.C3H8N2S.C3H7N.2BrH.H2O/c1-2-3-7-4(5)6;1-2-6-3(4)5;1-2-3-4;;;/h2H,1,3H2,(H4,5,6,7);2H2,1H3,(H3,4,5);2H,1,3-4H2;2*1H;1H2
InChIKeyIWRFCATWRHIAFR-UHFFFAOYSA-N
XLogP0.54
TPSA171.79 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.25
LogP ≤ 50.54
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

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

[(Diaminomethylideneamino)-prop-2-enylsulfanylmethylidene]-prop-2-enylazanium bromide
CID 20159324

Frequently Asked Questions

What is the IUPAC name of ethyl carbamimidothioate;prop-2-en-1-amine;2-prop-2-enylguanidine;hydrate;dihydrobromide?
The IUPAC name of ethyl carbamimidothioate;prop-2-en-1-amine;2-prop-2-enylguanidine;hydrate;dihydrobromide (CID 159930918) is ethyl carbamimidothioate;prop-2-en-1-amine;2-prop-2-enylguanidine;hydrate;dihydrobromide.
What is the SMILES notation for ethyl carbamimidothioate;prop-2-en-1-amine;2-prop-2-enylguanidine;hydrate;dihydrobromide?
The canonical SMILES for ethyl carbamimidothioate;prop-2-en-1-amine;2-prop-2-enylguanidine;hydrate;dihydrobromide is Br.Br.C=CCN.C=CCN=C(N)N.O.[H]/N=C(/N)SCC.
What is the InChIKey of ethyl carbamimidothioate;prop-2-en-1-amine;2-prop-2-enylguanidine;hydrate;dihydrobromide?
The InChIKey is IWRFCATWRHIAFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9N3.C3H8N2S.C3H7N.2BrH.H2O/c1-2-3-7-4(5)6;1-2-6-3(4)5;1-2-3-4;;;/h2H,1,3H2,(H4,5,6,7);2H2,1H3,(H3,4,5);2H,1,3-4H2;2*1H;1H2.
What are the key properties of ethyl carbamimidothioate;prop-2-en-1-amine;2-prop-2-enylguanidine;hydrate;dihydrobromide?
ethyl carbamimidothioate;prop-2-en-1-amine;2-prop-2-enylguanidine;hydrate;dihydrobromide has a molecular weight of 440.25 g/mol, XLogP of 0.54, 4 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl carbamimidothioate;prop-2-en-1-amine;2-prop-2-enylguanidine;hydrate;dihydrobromide is sourced from PubChem (CID 159930918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).