2-aminoethyl carbamimidothioate;perchloric acid

C3H11Cl2N3O8S — CID 3047514

IUPAC2-aminoethyl carbamimidothioate;perchloric acid
SMILES[H]/N=C(\N)SCCN.[O-][Cl+3]([O-])([O-])O.[O-][Cl+3]([O-])([O-])O
InChIInChI=1S/C3H9N3S.2ClHO4/c4-1-2-7-3(5)6;2*2-1(3,4)5/h1-2,4H2,(H3,5,6);2*(H,2,3,4,5)
InChIKeyWEHSNRLWDUOQGZ-UHFFFAOYSA-N
MW320.11 g/mol
LogP-8.68
Rot. Bonds2

About 2-aminoethyl carbamimidothioate;perchloric acid

2-aminoethyl carbamimidothioate;perchloric acid (PubChem CID 3047514) has the molecular formula C3H11Cl2N3O8S and a molecular weight of 320.11 g/mol. Its IUPAC name is 2-aminoethyl carbamimidothioate;perchloric acid.

Molecular Properties

Compound Name2-aminoethyl carbamimidothioate;perchloric acid
PubChem CID3047514
Molecular FormulaC3H11Cl2N3O8S
Molecular Weight320.11 g/mol
Exact Mass318.96
IUPAC Name2-aminoethyl carbamimidothioate;perchloric acid
SMILES[H]/N=C(\N)SCCN.[O-][Cl+3]([O-])([O-])O.[O-][Cl+3]([O-])([O-])O
InChIInChI=1S/C3H9N3S.2ClHO4/c4-1-2-7-3(5)6;2*2-1(3,4)5/h1-2,4H2,(H3,5,6);2*(H,2,3,4,5)
InChIKeyWEHSNRLWDUOQGZ-UHFFFAOYSA-N
XLogP-8.68
TPSA254.71 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.11
LogP ≤ 5-8.68
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

2-carbamimidoylsulfanylethyl carbamimidothioate dibromide
CID 21236844
6-hydroxyhexyl carbamimidothioate
CID 15370310
2-(2-hydroxyethoxy)ethyl carbamimidothioate
CID 65212281
2-methylsulfonylethyl carbamimidothioate
CID 3799956
2-carbamimidamidoethyl carbamimidothioate;dihydrobromide
CID 176518669
4,4,4-trifluorobutyl carbamimidothioate
CID 87719509
2-carbamimidoylsulfanylethyl carbamimidothioate;2,2,2-trifluoroacetic acid
CID 54607664
3,4,4-trifluorobut-3-enyl carbamimidothioate;hydrobromide
CID 117062342
2-(4-chlorophenyl)ethyl carbamimidothioate
CID 18314043
2-(2H-azirin-2-yl)ethyl carbamimidothioate
CID 126757459
2-cyanoethyl carbamimidothioate;3-cyanopropyl carbamimidothioate
CID 137378473
3-carbamimidoylsulfanylpropanoic acid;thiourea
CID 175930492

Frequently Asked Questions

What is the IUPAC name of 2-aminoethyl carbamimidothioate;perchloric acid?
The IUPAC name of 2-aminoethyl carbamimidothioate;perchloric acid (CID 3047514) is 2-aminoethyl carbamimidothioate;perchloric acid.
What is the SMILES notation for 2-aminoethyl carbamimidothioate;perchloric acid?
The canonical SMILES for 2-aminoethyl carbamimidothioate;perchloric acid is [H]/N=C(\N)SCCN.[O-][Cl+3]([O-])([O-])O.[O-][Cl+3]([O-])([O-])O.
What is the InChIKey of 2-aminoethyl carbamimidothioate;perchloric acid?
The InChIKey is WEHSNRLWDUOQGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H9N3S.2ClHO4/c4-1-2-7-3(5)6;2*2-1(3,4)5/h1-2,4H2,(H3,5,6);2*(H,2,3,4,5).
What are the key properties of 2-aminoethyl carbamimidothioate;perchloric acid?
2-aminoethyl carbamimidothioate;perchloric acid has a molecular weight of 320.11 g/mol, XLogP of -8.68, 2 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminoethyl carbamimidothioate;perchloric acid is sourced from PubChem (CID 3047514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).