2-aminoethyl carbamimidothioate

C3H9N3S — CID 2039

IUPAC2-aminoethyl carbamimidothioate
SMILES[H]/N=C(\N)SCCN
InChIInChI=1S/C3H9N3S/c4-1-2-7-3(5)6/h1-2,4H2,(H3,5,6)
InChIKeyNWPCXGGYSQHQGM-UHFFFAOYSA-N
MW119.19 g/mol
LogP-0.43
Rot. Bonds2

About 2-aminoethyl carbamimidothioate

2-aminoethyl carbamimidothioate (PubChem CID 2039) has the molecular formula C3H9N3S and a molecular weight of 119.19 g/mol. Its IUPAC name is 2-aminoethyl carbamimidothioate.

Molecular Properties

Compound Name2-aminoethyl carbamimidothioate
PubChem CID2039
Molecular FormulaC3H9N3S
Molecular Weight119.19 g/mol
Exact Mass119.05
IUPAC Name2-aminoethyl carbamimidothioate
SMILES[H]/N=C(\N)SCCN
InChIInChI=1S/C3H9N3S/c4-1-2-7-3(5)6/h1-2,4H2,(H3,5,6)
InChIKeyNWPCXGGYSQHQGM-UHFFFAOYSA-N
XLogP-0.43
TPSA75.89 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500119.19
LogP ≤ 5-0.43
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?
The IUPAC name of 2-aminoethyl carbamimidothioate (CID 2039) is 2-aminoethyl carbamimidothioate.
What is the SMILES notation for 2-aminoethyl carbamimidothioate?
The canonical SMILES for 2-aminoethyl carbamimidothioate is [H]/N=C(\N)SCCN.
What is the InChIKey of 2-aminoethyl carbamimidothioate?
The InChIKey is NWPCXGGYSQHQGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H9N3S/c4-1-2-7-3(5)6/h1-2,4H2,(H3,5,6).
What are the key properties of 2-aminoethyl carbamimidothioate?
2-aminoethyl carbamimidothioate has a molecular weight of 119.19 g/mol, XLogP of -0.43, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminoethyl carbamimidothioate is sourced from PubChem (CID 2039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).