2-(diaminomethylideneamino)ethyl ethanimidothioate

C5H12N4S — CID 127050434

IUPAC2-(diaminomethylideneamino)ethyl ethanimidothioate
SMILES[H]/N=C(\C)SCCN=C(N)N
InChIInChI=1S/C5H12N4S/c1-4(6)10-3-2-9-5(7)8/h6H,2-3H2,1H3,(H4,7,8,9)/b6-4+
InChIKeyNNODRXXATJOAOG-GQCTYLIASA-N
MW160.25 g/mol
LogP-0.01
Rot. Bonds3

About 2-(diaminomethylideneamino)ethyl ethanimidothioate

2-(diaminomethylideneamino)ethyl ethanimidothioate (PubChem CID 127050434) has the molecular formula C5H12N4S and a molecular weight of 160.25 g/mol. Its IUPAC name is 2-(diaminomethylideneamino)ethyl ethanimidothioate.

Molecular Properties

Compound Name2-(diaminomethylideneamino)ethyl ethanimidothioate
PubChem CID127050434
Molecular FormulaC5H12N4S
Molecular Weight160.25 g/mol
Exact Mass160.08
IUPAC Name2-(diaminomethylideneamino)ethyl ethanimidothioate
SMILES[H]/N=C(\C)SCCN=C(N)N
InChIInChI=1S/C5H12N4S/c1-4(6)10-3-2-9-5(7)8/h6H,2-3H2,1H3,(H4,7,8,9)/b6-4+
InChIKeyNNODRXXATJOAOG-GQCTYLIASA-N
XLogP-0.01
TPSA88.25 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.25
LogP ≤ 5-0.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(diaminomethylideneamino)ethyl ethanimidothioate?
The IUPAC name of 2-(diaminomethylideneamino)ethyl ethanimidothioate (CID 127050434) is 2-(diaminomethylideneamino)ethyl ethanimidothioate.
What is the SMILES notation for 2-(diaminomethylideneamino)ethyl ethanimidothioate?
The canonical SMILES for 2-(diaminomethylideneamino)ethyl ethanimidothioate is [H]/N=C(\C)SCCN=C(N)N.
What is the InChIKey of 2-(diaminomethylideneamino)ethyl ethanimidothioate?
The InChIKey is NNODRXXATJOAOG-GQCTYLIASA-N. The full InChI is InChI=1S/C5H12N4S/c1-4(6)10-3-2-9-5(7)8/h6H,2-3H2,1H3,(H4,7,8,9)/b6-4+.
What are the key properties of 2-(diaminomethylideneamino)ethyl ethanimidothioate?
2-(diaminomethylideneamino)ethyl ethanimidothioate has a molecular weight of 160.25 g/mol, XLogP of -0.01, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diaminomethylideneamino)ethyl ethanimidothioate is sourced from PubChem (CID 127050434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).