(1E,3Z)-4-aminobuta-1,3-diene-1-thiol;benzylhydrazine

C11H17N3S — CID 176993650

IUPAC(1E,3Z)-4-aminobuta-1,3-diene-1-thiol;benzylhydrazine
SMILESN/C=C\C=C\S.NNCc1ccccc1
InChIInChI=1S/C7H10N2.C4H7NS/c8-9-6-7-4-2-1-3-5-7;5-3-1-2-4-6/h1-5,9H,6,8H2;1-4,6H,5H2/b;3-1-,4-2+
InChIKeyFPQJLJBGIHTRMA-QXEBTXRGSA-N
MW223.35 g/mol
LogP1.55
Rot. Bonds3

About (1E,3Z)-4-aminobuta-1,3-diene-1-thiol;benzylhydrazine

(1E,3Z)-4-aminobuta-1,3-diene-1-thiol;benzylhydrazine (PubChem CID 176993650) has the molecular formula C11H17N3S and a molecular weight of 223.35 g/mol. Its IUPAC name is (1E,3Z)-4-aminobuta-1,3-diene-1-thiol;benzylhydrazine.

Molecular Properties

Compound Name(1E,3Z)-4-aminobuta-1,3-diene-1-thiol;benzylhydrazine
PubChem CID176993650
Molecular FormulaC11H17N3S
Molecular Weight223.35 g/mol
Exact Mass223.11
IUPAC Name(1E,3Z)-4-aminobuta-1,3-diene-1-thiol;benzylhydrazine
SMILESN/C=C\C=C\S.NNCc1ccccc1
InChIInChI=1S/C7H10N2.C4H7NS/c8-9-6-7-4-2-1-3-5-7;5-3-1-2-4-6/h1-5,9H,6,8H2;1-4,6H,5H2/b;3-1-,4-2+
InChIKeyFPQJLJBGIHTRMA-QXEBTXRGSA-N
XLogP1.55
TPSA64.07 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.35
LogP ≤ 51.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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(E)-2-amino-1-(benzylamino)ethenol
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ethane;N-methylmethanimine;(4-phenylphenyl)methylhydrazine
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(1Z,3Z)-4-phenylbuta-1,3-diene-1-thiol
CID 11982546
(benzylamino)methanethiol
CID 88942779
benzylhydrazine;[4-(trifluoromethoxy)phenyl]methanamine
CID 159253031
N-benzyl-2-hydrazinylacetamide
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(1-benzylpyrazol-4-yl)methylhydrazine
CID 130820345

Frequently Asked Questions

What is the IUPAC name of (1E,3Z)-4-aminobuta-1,3-diene-1-thiol;benzylhydrazine?
The IUPAC name of (1E,3Z)-4-aminobuta-1,3-diene-1-thiol;benzylhydrazine (CID 176993650) is (1E,3Z)-4-aminobuta-1,3-diene-1-thiol;benzylhydrazine.
What is the SMILES notation for (1E,3Z)-4-aminobuta-1,3-diene-1-thiol;benzylhydrazine?
The canonical SMILES for (1E,3Z)-4-aminobuta-1,3-diene-1-thiol;benzylhydrazine is N/C=C\C=C\S.NNCc1ccccc1.
What is the InChIKey of (1E,3Z)-4-aminobuta-1,3-diene-1-thiol;benzylhydrazine?
The InChIKey is FPQJLJBGIHTRMA-QXEBTXRGSA-N. The full InChI is InChI=1S/C7H10N2.C4H7NS/c8-9-6-7-4-2-1-3-5-7;5-3-1-2-4-6/h1-5,9H,6,8H2;1-4,6H,5H2/b;3-1-,4-2+.
What are the key properties of (1E,3Z)-4-aminobuta-1,3-diene-1-thiol;benzylhydrazine?
(1E,3Z)-4-aminobuta-1,3-diene-1-thiol;benzylhydrazine has a molecular weight of 223.35 g/mol, XLogP of 1.55, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,3Z)-4-aminobuta-1,3-diene-1-thiol;benzylhydrazine is sourced from PubChem (CID 176993650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).