(4-nitrophenyl) N-phenylbenzenecarboximidothioate

C19H14N2O2S — CID 601888

IUPAC(4-nitrophenyl) N-phenylbenzenecarboximidothioate
SMILESO=[N+]([O-])c1ccc(S/C(=N/c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C19H14N2O2S/c22-21(23)17-11-13-18(14-12-17)24-19(15-7-3-1-4-8-15)20-16-9-5-2-6-10-16/h1-14H/b20-19+
InChIKeyWXLCUTNVAFPVDC-FMQUCBEESA-N
MW334.40 g/mol
LogP5.47
Rot. Bonds4

About (4-nitrophenyl) N-phenylbenzenecarboximidothioate

(4-nitrophenyl) N-phenylbenzenecarboximidothioate (PubChem CID 601888) has the molecular formula C19H14N2O2S and a molecular weight of 334.40 g/mol. Its IUPAC name is (4-nitrophenyl) N-phenylbenzenecarboximidothioate.

Molecular Properties

Compound Name(4-nitrophenyl) N-phenylbenzenecarboximidothioate
PubChem CID601888
Molecular FormulaC19H14N2O2S
Molecular Weight334.40 g/mol
Exact Mass334.08
IUPAC Name(4-nitrophenyl) N-phenylbenzenecarboximidothioate
SMILESO=[N+]([O-])c1ccc(S/C(=N/c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C19H14N2O2S/c22-21(23)17-11-13-18(14-12-17)24-19(15-7-3-1-4-8-15)20-16-9-5-2-6-10-16/h1-14H/b20-19+
InChIKeyWXLCUTNVAFPVDC-FMQUCBEESA-N
XLogP5.47
TPSA55.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.40
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

phenyl N-(4-bromophenyl)benzenecarboximidothioate
CID 621069
[N-(4-chlorophenyl)-C-(4-nitrophenyl)carbonimidoyl]sulfanyl N-(4-chlorophenyl)-4-nitrobenzenecarboximidothioate
CID 71465652
(4-nitrophenyl)-phenyldiazene
CID 17222
(E)-N-(4-nitrophenyl)-2-phenylbut-2-en-1-imine
CID 177420573
mercury(2+);nitrobenzene;(4-nitrophenyl)iminomethanedithiolate
CID 10437179
4-(diaminomethylideneamino)benzoic acid;(4-nitrophenyl)-phenylmethanone
CID 175322843
carbonic acid;(4-nitrophenyl)-phenylmethanone;hydrochloride
CID 175319577
1-nitro-4-prop-1-en-2-ylsulfanylbenzene
CID 57106376
(E)-2-(4-nitrophenyl)sulfanyl-3-phenylprop-2-enoate
CID 9031214
S-phenyl 3-nitrobenzenecarbothioate
CID 11219131
N-[2-(4-nitrophenyl)-1-phenylethylidene]hydroxylamine
CID 71393953
carbonic acid;nitrobenzene
CID 68662598

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) N-phenylbenzenecarboximidothioate?
The IUPAC name of (4-nitrophenyl) N-phenylbenzenecarboximidothioate (CID 601888) is (4-nitrophenyl) N-phenylbenzenecarboximidothioate.
What is the SMILES notation for (4-nitrophenyl) N-phenylbenzenecarboximidothioate?
The canonical SMILES for (4-nitrophenyl) N-phenylbenzenecarboximidothioate is O=[N+]([O-])c1ccc(S/C(=N/c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of (4-nitrophenyl) N-phenylbenzenecarboximidothioate?
The InChIKey is WXLCUTNVAFPVDC-FMQUCBEESA-N. The full InChI is InChI=1S/C19H14N2O2S/c22-21(23)17-11-13-18(14-12-17)24-19(15-7-3-1-4-8-15)20-16-9-5-2-6-10-16/h1-14H/b20-19+.
What are the key properties of (4-nitrophenyl) N-phenylbenzenecarboximidothioate?
(4-nitrophenyl) N-phenylbenzenecarboximidothioate has a molecular weight of 334.40 g/mol, XLogP of 5.47, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) N-phenylbenzenecarboximidothioate is sourced from PubChem (CID 601888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).