2-aminoethyl carbamimidothioate;molecular bromine

C3H9Br2N3S — CID 45357051

IUPAC2-aminoethyl carbamimidothioate;molecular bromine
SMILESBrBr.[H]/N=C(\N)SCCN
InChIInChI=1S/C3H9N3S.Br2/c4-1-2-7-3(5)6;1-2/h1-2,4H2,(H3,5,6);
InChIKeyZRZPYAHRYAHRCJ-UHFFFAOYSA-N
MW279.00 g/mol
LogP1.26
Rot. Bonds2

About 2-aminoethyl carbamimidothioate;molecular bromine

2-aminoethyl carbamimidothioate;molecular bromine (PubChem CID 45357051) has the molecular formula C3H9Br2N3S and a molecular weight of 279.00 g/mol. Its IUPAC name is 2-aminoethyl carbamimidothioate;molecular bromine.

Molecular Properties

Compound Name2-aminoethyl carbamimidothioate;molecular bromine
PubChem CID45357051
Molecular FormulaC3H9Br2N3S
Molecular Weight279.00 g/mol
Exact Mass276.89
IUPAC Name2-aminoethyl carbamimidothioate;molecular bromine
SMILESBrBr.[H]/N=C(\N)SCCN
InChIInChI=1S/C3H9N3S.Br2/c4-1-2-7-3(5)6;1-2/h1-2,4H2,(H3,5,6);
InChIKeyZRZPYAHRYAHRCJ-UHFFFAOYSA-N
XLogP1.26
TPSA75.89 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.00
LogP ≤ 51.26
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-aminoethyl carbamimidothioate;molecular bromine?
The IUPAC name of 2-aminoethyl carbamimidothioate;molecular bromine (CID 45357051) is 2-aminoethyl carbamimidothioate;molecular bromine.
What is the SMILES notation for 2-aminoethyl carbamimidothioate;molecular bromine?
The canonical SMILES for 2-aminoethyl carbamimidothioate;molecular bromine is BrBr.[H]/N=C(\N)SCCN.
What is the InChIKey of 2-aminoethyl carbamimidothioate;molecular bromine?
The InChIKey is ZRZPYAHRYAHRCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H9N3S.Br2/c4-1-2-7-3(5)6;1-2/h1-2,4H2,(H3,5,6);.
What are the key properties of 2-aminoethyl carbamimidothioate;molecular bromine?
2-aminoethyl carbamimidothioate;molecular bromine has a molecular weight of 279.00 g/mol, XLogP of 1.26, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminoethyl carbamimidothioate;molecular bromine is sourced from PubChem (CID 45357051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).