1-isothiocyanato-4-(4-nitrophenyl)sulfanylbenzene

C13H8N2O2S2 — CID 625628

IUPAC1-isothiocyanato-4-(4-nitrophenyl)sulfanylbenzene
SMILESO=[N+]([O-])c1ccc(Sc2ccc(N=C=S)cc2)cc1
InChIInChI=1S/C13H8N2O2S2/c16-15(17)11-3-7-13(8-4-11)19-12-5-1-10(2-6-12)14-9-18/h1-8H
InChIKeyXQXCSNLNVVAJRO-UHFFFAOYSA-N
MW288.35 g/mol
LogP4.48
Rot. Bonds4

About 1-isothiocyanato-4-(4-nitrophenyl)sulfanylbenzene

1-isothiocyanato-4-(4-nitrophenyl)sulfanylbenzene (PubChem CID 625628) has the molecular formula C13H8N2O2S2 and a molecular weight of 288.35 g/mol. Its IUPAC name is 1-isothiocyanato-4-(4-nitrophenyl)sulfanylbenzene.

Molecular Properties

Compound Name1-isothiocyanato-4-(4-nitrophenyl)sulfanylbenzene
PubChem CID625628
Molecular FormulaC13H8N2O2S2
Molecular Weight288.35 g/mol
Exact Mass288.00
IUPAC Name1-isothiocyanato-4-(4-nitrophenyl)sulfanylbenzene
SMILESO=[N+]([O-])c1ccc(Sc2ccc(N=C=S)cc2)cc1
InChIInChI=1S/C13H8N2O2S2/c16-15(17)11-3-7-13(8-4-11)19-12-5-1-10(2-6-12)14-9-18/h1-8H
InChIKeyXQXCSNLNVVAJRO-UHFFFAOYSA-N
XLogP4.48
TPSA55.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 1-isothiocyanato-4-(4-nitrophenyl)sulfanylbenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-nitro-4-(4-nitrophenyl)sulfanylbenzene
CID 14655
1-isothiocyanato-4-phenylsulfanylbenzene
CID 12866942
1-[4-(4-bromophenyl)sulfanylphenyl]sulfanyl-4-nitrobenzene
CID 11774413
1-nitro-4-[4-[4-(4-nitrophenyl)sulfanylphenyl]sulfonylphenyl]sulfanylbenzene
CID 71326517
[4-(4-nitrophenyl)sulfanylphenyl]methanol
CID 63835646
2-(4-nitrophenyl)sulfanylnaphthalene
CID 18971685
1-nitro-4-nitrosobenzene
CID 643547
1-ethynylsulfanyl-4-nitrobenzene
CID 69460763
2-chloro-4-(4-nitrophenyl)sulfanylbenzonitrile
CID 62948505
1-nitro-4-(4-prop-2-enoxyphenyl)sulfanylbenzene
CID 90378892
2,5-bis[(4-nitrophenyl)sulfanyl]cyclohexa-2,5-diene-1,4-dione
CID 5161150
1,2,3,4,5-pentafluoro-6-(4-nitrophenyl)sulfanylbenzene
CID 4829641

Frequently Asked Questions

What is the IUPAC name of 1-isothiocyanato-4-(4-nitrophenyl)sulfanylbenzene?
The IUPAC name of 1-isothiocyanato-4-(4-nitrophenyl)sulfanylbenzene (CID 625628) is 1-isothiocyanato-4-(4-nitrophenyl)sulfanylbenzene.
What is the SMILES notation for 1-isothiocyanato-4-(4-nitrophenyl)sulfanylbenzene?
The canonical SMILES for 1-isothiocyanato-4-(4-nitrophenyl)sulfanylbenzene is O=[N+]([O-])c1ccc(Sc2ccc(N=C=S)cc2)cc1.
What is the InChIKey of 1-isothiocyanato-4-(4-nitrophenyl)sulfanylbenzene?
The InChIKey is XQXCSNLNVVAJRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8N2O2S2/c16-15(17)11-3-7-13(8-4-11)19-12-5-1-10(2-6-12)14-9-18/h1-8H.
What are the key properties of 1-isothiocyanato-4-(4-nitrophenyl)sulfanylbenzene?
1-isothiocyanato-4-(4-nitrophenyl)sulfanylbenzene has a molecular weight of 288.35 g/mol, XLogP of 4.48, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isothiocyanato-4-(4-nitrophenyl)sulfanylbenzene is sourced from PubChem (CID 625628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).