ethyl N-amino-N'-(2-sulfanylethyl)carbamimidothioate

C5H13N3S2 — CID 55281597

IUPACethyl N-amino-N'-(2-sulfanylethyl)carbamimidothioate
SMILESCCS/C(=N\CCS)NN
InChIInChI=1S/C5H13N3S2/c1-2-10-5(8-6)7-3-4-9/h9H,2-4,6H2,1H3,(H,7,8)
InChIKeyOKHNNSFXFPQKAG-UHFFFAOYSA-N
MW179.31 g/mol
LogP0.49
Rot. Bonds3

About ethyl N-amino-N'-(2-sulfanylethyl)carbamimidothioate

ethyl N-amino-N'-(2-sulfanylethyl)carbamimidothioate (PubChem CID 55281597) has the molecular formula C5H13N3S2 and a molecular weight of 179.31 g/mol. Its IUPAC name is ethyl N-amino-N'-(2-sulfanylethyl)carbamimidothioate.

Molecular Properties

Compound Nameethyl N-amino-N'-(2-sulfanylethyl)carbamimidothioate
PubChem CID55281597
Molecular FormulaC5H13N3S2
Molecular Weight179.31 g/mol
Exact Mass179.06
IUPAC Nameethyl N-amino-N'-(2-sulfanylethyl)carbamimidothioate
SMILESCCS/C(=N\CCS)NN
InChIInChI=1S/C5H13N3S2/c1-2-10-5(8-6)7-3-4-9/h9H,2-4,6H2,1H3,(H,7,8)
InChIKeyOKHNNSFXFPQKAG-UHFFFAOYSA-N
XLogP0.49
TPSA50.41 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.31
LogP ≤ 50.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl N-amino-N'-(2-sulfanylethyl)carbamimidothioate?
The IUPAC name of ethyl N-amino-N'-(2-sulfanylethyl)carbamimidothioate (CID 55281597) is ethyl N-amino-N'-(2-sulfanylethyl)carbamimidothioate.
What is the SMILES notation for ethyl N-amino-N'-(2-sulfanylethyl)carbamimidothioate?
The canonical SMILES for ethyl N-amino-N'-(2-sulfanylethyl)carbamimidothioate is CCS/C(=N\CCS)NN.
What is the InChIKey of ethyl N-amino-N'-(2-sulfanylethyl)carbamimidothioate?
The InChIKey is OKHNNSFXFPQKAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H13N3S2/c1-2-10-5(8-6)7-3-4-9/h9H,2-4,6H2,1H3,(H,7,8).
What are the key properties of ethyl N-amino-N'-(2-sulfanylethyl)carbamimidothioate?
ethyl N-amino-N'-(2-sulfanylethyl)carbamimidothioate has a molecular weight of 179.31 g/mol, XLogP of 0.49, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-amino-N'-(2-sulfanylethyl)carbamimidothioate is sourced from PubChem (CID 55281597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).