3-hydroxy-1-[(4-nitrophenyl)diazenyl]-1H-naphthalene-2-thione

C16H11N3O3S — CID 87474425

IUPAC3-hydroxy-1-[(4-nitrophenyl)diazenyl]-1H-naphthalene-2-thione
SMILESO=[N+]([O-])c1ccc(/N=N/C2C(=S)C(O)=Cc3ccccc32)cc1
InChIInChI=1S/C16H11N3O3S/c20-14-9-10-3-1-2-4-13(10)15(16(14)23)18-17-11-5-7-12(8-6-11)19(21)22/h1-9,15,20H/b18-17+
InChIKeyKWBIWTGKIWBDGS-ISLYRVAYSA-N
MW325.35 g/mol
LogP4.70
Rot. Bonds3

About 3-hydroxy-1-[(4-nitrophenyl)diazenyl]-1H-naphthalene-2-thione

3-hydroxy-1-[(4-nitrophenyl)diazenyl]-1H-naphthalene-2-thione (PubChem CID 87474425) has the molecular formula C16H11N3O3S and a molecular weight of 325.35 g/mol. Its IUPAC name is 3-hydroxy-1-[(4-nitrophenyl)diazenyl]-1H-naphthalene-2-thione.

Molecular Properties

Compound Name3-hydroxy-1-[(4-nitrophenyl)diazenyl]-1H-naphthalene-2-thione
PubChem CID87474425
Molecular FormulaC16H11N3O3S
Molecular Weight325.35 g/mol
Exact Mass325.05
IUPAC Name3-hydroxy-1-[(4-nitrophenyl)diazenyl]-1H-naphthalene-2-thione
SMILESO=[N+]([O-])c1ccc(/N=N/C2C(=S)C(O)=Cc3ccccc32)cc1
InChIInChI=1S/C16H11N3O3S/c20-14-9-10-3-1-2-4-13(10)15(16(14)23)18-17-11-5-7-12(8-6-11)19(21)22/h1-9,15,20H/b18-17+
InChIKeyKWBIWTGKIWBDGS-ISLYRVAYSA-N
XLogP4.70
TPSA88.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.35
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(4-nitrophenyl)-phenyldiazene
CID 17222
4-methylbenzenesulfonic acid;(4-nitrophenyl)-phenyldiazene
CID 174911853
methyl-(4-nitrophenyl)diazene
CID 20760343
5,11,17,23,29-pentakis[(4-nitrophenyl)diazenyl]hexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(30),3,5,7(35),9,11,13(34),15,17,19(33),21(32),22,24,27(31),28-pentadecaene-31,32,33,34,35-pentol
CID 177492854
2-methyl-6-[(4-nitrophenyl)diazenyl]phenol
CID 135789847
N-[(5S)-4-methyl-5-[(4-nitrophenyl)diazenyl]-6-oxo-2-sulfanylidene-5H-pyrimidin-1-yl]acetamide
CID 95242415
2,6-dibromo-4-[(4-nitrophenyl)diazenyl]phenol
CID 135612765
3-hydroxy-2-[(4-nitrophenyl)iminomethyl]inden-1-one
CID 135403431
(E)-3-hydroxy-N-(2-methylphenyl)-2-[(4-nitrophenyl)diazenyl]but-2-enamide
CID 139063434
1-[(2,2-diphenylhydrazinyl)diazenyl]-4-nitrobenzene
CID 70479736
(3-bromophenyl)-(4-nitrophenyl)diazene
CID 71382481
2-[(4-nitrophenyl)diazenyl]aniline
CID 18955864

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-1-[(4-nitrophenyl)diazenyl]-1H-naphthalene-2-thione?
The IUPAC name of 3-hydroxy-1-[(4-nitrophenyl)diazenyl]-1H-naphthalene-2-thione (CID 87474425) is 3-hydroxy-1-[(4-nitrophenyl)diazenyl]-1H-naphthalene-2-thione.
What is the SMILES notation for 3-hydroxy-1-[(4-nitrophenyl)diazenyl]-1H-naphthalene-2-thione?
The canonical SMILES for 3-hydroxy-1-[(4-nitrophenyl)diazenyl]-1H-naphthalene-2-thione is O=[N+]([O-])c1ccc(/N=N/C2C(=S)C(O)=Cc3ccccc32)cc1.
What is the InChIKey of 3-hydroxy-1-[(4-nitrophenyl)diazenyl]-1H-naphthalene-2-thione?
The InChIKey is KWBIWTGKIWBDGS-ISLYRVAYSA-N. The full InChI is InChI=1S/C16H11N3O3S/c20-14-9-10-3-1-2-4-13(10)15(16(14)23)18-17-11-5-7-12(8-6-11)19(21)22/h1-9,15,20H/b18-17+.
What are the key properties of 3-hydroxy-1-[(4-nitrophenyl)diazenyl]-1H-naphthalene-2-thione?
3-hydroxy-1-[(4-nitrophenyl)diazenyl]-1H-naphthalene-2-thione has a molecular weight of 325.35 g/mol, XLogP of 4.70, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-1-[(4-nitrophenyl)diazenyl]-1H-naphthalene-2-thione is sourced from PubChem (CID 87474425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).