2-[4-[4-[[amino-(hydroxyamino)methylidene]amino]phenyl]sulfanylphenyl]-1-hydroxyguanidine;hydrochloride

C14H17ClN6O2S — CID 71716951

IUPAC2-[4-[4-[[amino-(hydroxyamino)methylidene]amino]phenyl]sulfanylphenyl]-1-hydroxyguanidine;hydrochloride
SMILESCl.N/C(=N\c1ccc(Sc2ccc(/N=C(\N)NO)cc2)cc1)NO
InChIInChI=1S/C14H16N6O2S.ClH/c15-13(19-21)17-9-1-5-11(6-2-9)23-12-7-3-10(4-8-12)18-14(16)20-22;/h1-8,21-22H,(H3,15,17,19)(H3,16,18,20);1H
InChIKeyKYONMBVHXJRHFP-UHFFFAOYSA-N
MW368.85 g/mol
LogP2.11
Rot. Bonds4

About 2-[4-[4-[[amino-(hydroxyamino)methylidene]amino]phenyl]sulfanylphenyl]-1-hydroxyguanidine;hydrochloride

2-[4-[4-[[amino-(hydroxyamino)methylidene]amino]phenyl]sulfanylphenyl]-1-hydroxyguanidine;hydrochloride (PubChem CID 71716951) has the molecular formula C14H17ClN6O2S and a molecular weight of 368.85 g/mol. Its IUPAC name is 2-[4-[4-[[amino-(hydroxyamino)methylidene]amino]phenyl]sulfanylphenyl]-1-hydroxyguanidine;hydrochloride.

Molecular Properties

Compound Name2-[4-[4-[[amino-(hydroxyamino)methylidene]amino]phenyl]sulfanylphenyl]-1-hydroxyguanidine;hydrochloride
PubChem CID71716951
Molecular FormulaC14H17ClN6O2S
Molecular Weight368.85 g/mol
Exact Mass368.08
IUPAC Name2-[4-[4-[[amino-(hydroxyamino)methylidene]amino]phenyl]sulfanylphenyl]-1-hydroxyguanidine;hydrochloride
SMILESCl.N/C(=N\c1ccc(Sc2ccc(/N=C(\N)NO)cc2)cc1)NO
InChIInChI=1S/C14H16N6O2S.ClH/c15-13(19-21)17-9-1-5-11(6-2-9)23-12-7-3-10(4-8-12)18-14(16)20-22;/h1-8,21-22H,(H3,15,17,19)(H3,16,18,20);1H
InChIKeyKYONMBVHXJRHFP-UHFFFAOYSA-N
XLogP2.11
TPSA141.28 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.85
LogP ≤ 52.11
H-Bond Donors ≤ 56
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[[amino-(hydroxyamino)methylidene]amino]phenyl]sulfanylphenyl]-1-hydroxyguanidine;hydrochloride?
The IUPAC name of 2-[4-[4-[[amino-(hydroxyamino)methylidene]amino]phenyl]sulfanylphenyl]-1-hydroxyguanidine;hydrochloride (CID 71716951) is 2-[4-[4-[[amino-(hydroxyamino)methylidene]amino]phenyl]sulfanylphenyl]-1-hydroxyguanidine;hydrochloride.
What is the SMILES notation for 2-[4-[4-[[amino-(hydroxyamino)methylidene]amino]phenyl]sulfanylphenyl]-1-hydroxyguanidine;hydrochloride?
The canonical SMILES for 2-[4-[4-[[amino-(hydroxyamino)methylidene]amino]phenyl]sulfanylphenyl]-1-hydroxyguanidine;hydrochloride is Cl.N/C(=N\c1ccc(Sc2ccc(/N=C(\N)NO)cc2)cc1)NO.
What is the InChIKey of 2-[4-[4-[[amino-(hydroxyamino)methylidene]amino]phenyl]sulfanylphenyl]-1-hydroxyguanidine;hydrochloride?
The InChIKey is KYONMBVHXJRHFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N6O2S.ClH/c15-13(19-21)17-9-1-5-11(6-2-9)23-12-7-3-10(4-8-12)18-14(16)20-22;/h1-8,21-22H,(H3,15,17,19)(H3,16,18,20);1H.
What are the key properties of 2-[4-[4-[[amino-(hydroxyamino)methylidene]amino]phenyl]sulfanylphenyl]-1-hydroxyguanidine;hydrochloride?
2-[4-[4-[[amino-(hydroxyamino)methylidene]amino]phenyl]sulfanylphenyl]-1-hydroxyguanidine;hydrochloride has a molecular weight of 368.85 g/mol, XLogP of 2.11, 4 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[[amino-(hydroxyamino)methylidene]amino]phenyl]sulfanylphenyl]-1-hydroxyguanidine;hydrochloride is sourced from PubChem (CID 71716951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).