3-hydroxypropyl 2-amino-2-hydrazinylideneethanimidothioate

C5H12N4OS — CID 87974134

IUPAC3-hydroxypropyl 2-amino-2-hydrazinylideneethanimidothioate
SMILES[H]/N=C(\SCCCO)C(N)=NN
InChIInChI=1S/C5H12N4OS/c6-4(9-8)5(7)11-3-1-2-10/h7,10H,1-3,8H2,(H2,6,9)/b7-5-
InChIKeyQGXJSGRMRQDUJU-ALCCZGGFSA-N
MW176.25 g/mol
LogP-0.69
Rot. Bonds3

About 3-hydroxypropyl 2-amino-2-hydrazinylideneethanimidothioate

3-hydroxypropyl 2-amino-2-hydrazinylideneethanimidothioate (PubChem CID 87974134) has the molecular formula C5H12N4OS and a molecular weight of 176.25 g/mol. Its IUPAC name is 3-hydroxypropyl 2-amino-2-hydrazinylideneethanimidothioate.

Molecular Properties

Compound Name3-hydroxypropyl 2-amino-2-hydrazinylideneethanimidothioate
PubChem CID87974134
Molecular FormulaC5H12N4OS
Molecular Weight176.25 g/mol
Exact Mass176.07
IUPAC Name3-hydroxypropyl 2-amino-2-hydrazinylideneethanimidothioate
SMILES[H]/N=C(\SCCCO)C(N)=NN
InChIInChI=1S/C5H12N4OS/c6-4(9-8)5(7)11-3-1-2-10/h7,10H,1-3,8H2,(H2,6,9)/b7-5-
InChIKeyQGXJSGRMRQDUJU-ALCCZGGFSA-N
XLogP-0.69
TPSA108.48 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.25
LogP ≤ 5-0.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxypropyl 2-amino-2-hydrazinylideneethanimidothioate?
The IUPAC name of 3-hydroxypropyl 2-amino-2-hydrazinylideneethanimidothioate (CID 87974134) is 3-hydroxypropyl 2-amino-2-hydrazinylideneethanimidothioate.
What is the SMILES notation for 3-hydroxypropyl 2-amino-2-hydrazinylideneethanimidothioate?
The canonical SMILES for 3-hydroxypropyl 2-amino-2-hydrazinylideneethanimidothioate is [H]/N=C(\SCCCO)C(N)=NN.
What is the InChIKey of 3-hydroxypropyl 2-amino-2-hydrazinylideneethanimidothioate?
The InChIKey is QGXJSGRMRQDUJU-ALCCZGGFSA-N. The full InChI is InChI=1S/C5H12N4OS/c6-4(9-8)5(7)11-3-1-2-10/h7,10H,1-3,8H2,(H2,6,9)/b7-5-.
What are the key properties of 3-hydroxypropyl 2-amino-2-hydrazinylideneethanimidothioate?
3-hydroxypropyl 2-amino-2-hydrazinylideneethanimidothioate has a molecular weight of 176.25 g/mol, XLogP of -0.69, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxypropyl 2-amino-2-hydrazinylideneethanimidothioate is sourced from PubChem (CID 87974134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).