[(3Z)-5-amino-1-hydroxy-2-methylhexa-3,5-dien-2-yl] pyridine-3-carboximidothioate

C13H17N3OS — CID 139400996

IUPAC[(3Z)-5-amino-1-hydroxy-2-methylhexa-3,5-dien-2-yl] pyridine-3-carboximidothioate
SMILES[H]/N=C(/SC(C)(/C=C\C(=C)N)CO)c1cccnc1
InChIInChI=1S/C13H17N3OS/c1-10(14)5-6-13(2,9-17)18-12(15)11-4-3-7-16-8-11/h3-8,15,17H,1,9,14H2,2H3/b6-5-,15-12+
InChIKeyKHUJAUVVNDTGOT-LFUOKFAUSA-N
MW263.37 g/mol
LogP1.92
Rot. Bonds5

About [(3Z)-5-amino-1-hydroxy-2-methylhexa-3,5-dien-2-yl] pyridine-3-carboximidothioate

[(3Z)-5-amino-1-hydroxy-2-methylhexa-3,5-dien-2-yl] pyridine-3-carboximidothioate (PubChem CID 139400996) has the molecular formula C13H17N3OS and a molecular weight of 263.37 g/mol. Its IUPAC name is [(3Z)-5-amino-1-hydroxy-2-methylhexa-3,5-dien-2-yl] pyridine-3-carboximidothioate.

Molecular Properties

Compound Name[(3Z)-5-amino-1-hydroxy-2-methylhexa-3,5-dien-2-yl] pyridine-3-carboximidothioate
PubChem CID139400996
Molecular FormulaC13H17N3OS
Molecular Weight263.37 g/mol
Exact Mass263.11
IUPAC Name[(3Z)-5-amino-1-hydroxy-2-methylhexa-3,5-dien-2-yl] pyridine-3-carboximidothioate
SMILES[H]/N=C(/SC(C)(/C=C\C(=C)N)CO)c1cccnc1
InChIInChI=1S/C13H17N3OS/c1-10(14)5-6-13(2,9-17)18-12(15)11-4-3-7-16-8-11/h3-8,15,17H,1,9,14H2,2H3/b6-5-,15-12+
InChIKeyKHUJAUVVNDTGOT-LFUOKFAUSA-N
XLogP1.92
TPSA82.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.37
LogP ≤ 51.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3Z)-5-amino-1-hydroxy-2-methylhexa-3,5-dien-2-yl] pyridine-3-carboximidothioate?
The IUPAC name of [(3Z)-5-amino-1-hydroxy-2-methylhexa-3,5-dien-2-yl] pyridine-3-carboximidothioate (CID 139400996) is [(3Z)-5-amino-1-hydroxy-2-methylhexa-3,5-dien-2-yl] pyridine-3-carboximidothioate.
What is the SMILES notation for [(3Z)-5-amino-1-hydroxy-2-methylhexa-3,5-dien-2-yl] pyridine-3-carboximidothioate?
The canonical SMILES for [(3Z)-5-amino-1-hydroxy-2-methylhexa-3,5-dien-2-yl] pyridine-3-carboximidothioate is [H]/N=C(/SC(C)(/C=C\C(=C)N)CO)c1cccnc1.
What is the InChIKey of [(3Z)-5-amino-1-hydroxy-2-methylhexa-3,5-dien-2-yl] pyridine-3-carboximidothioate?
The InChIKey is KHUJAUVVNDTGOT-LFUOKFAUSA-N. The full InChI is InChI=1S/C13H17N3OS/c1-10(14)5-6-13(2,9-17)18-12(15)11-4-3-7-16-8-11/h3-8,15,17H,1,9,14H2,2H3/b6-5-,15-12+.
What are the key properties of [(3Z)-5-amino-1-hydroxy-2-methylhexa-3,5-dien-2-yl] pyridine-3-carboximidothioate?
[(3Z)-5-amino-1-hydroxy-2-methylhexa-3,5-dien-2-yl] pyridine-3-carboximidothioate has a molecular weight of 263.37 g/mol, XLogP of 1.92, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3Z)-5-amino-1-hydroxy-2-methylhexa-3,5-dien-2-yl] pyridine-3-carboximidothioate is sourced from PubChem (CID 139400996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).