(NZ,1Z)-1-(4-chlorophenyl)sulfanyl-N-[(4-nitrophenyl)methylidene]methanehydrazonoyl bromide

C14H9BrClN3O2S — CID 134871207

IUPAC(NZ,1Z)-1-(4-chlorophenyl)sulfanyl-N-[(4-nitrophenyl)methylidene]methanehydrazonoyl bromide
SMILESO=[N+]([O-])c1ccc(/C=N\N=C(/Br)Sc2ccc(Cl)cc2)cc1
InChIInChI=1S/C14H9BrClN3O2S/c15-14(22-13-7-3-11(16)4-8-13)18-17-9-10-1-5-12(6-2-10)19(20)21/h1-9H/b17-9-,18-14+
InChIKeyJCPYUOJGWJIJML-HJMXTJEFSA-N
MW398.67 g/mol
LogP5.13
Rot. Bonds4

About (NZ,1Z)-1-(4-chlorophenyl)sulfanyl-N-[(4-nitrophenyl)methylidene]methanehydrazonoyl bromide

(NZ,1Z)-1-(4-chlorophenyl)sulfanyl-N-[(4-nitrophenyl)methylidene]methanehydrazonoyl bromide (PubChem CID 134871207) has the molecular formula C14H9BrClN3O2S and a molecular weight of 398.67 g/mol. Its IUPAC name is (NZ,1Z)-1-(4-chlorophenyl)sulfanyl-N-[(4-nitrophenyl)methylidene]methanehydrazonoyl bromide.

Molecular Properties

Compound Name(NZ,1Z)-1-(4-chlorophenyl)sulfanyl-N-[(4-nitrophenyl)methylidene]methanehydrazonoyl bromide
PubChem CID134871207
Molecular FormulaC14H9BrClN3O2S
Molecular Weight398.67 g/mol
Exact Mass396.93
IUPAC Name(NZ,1Z)-1-(4-chlorophenyl)sulfanyl-N-[(4-nitrophenyl)methylidene]methanehydrazonoyl bromide
SMILESO=[N+]([O-])c1ccc(/C=N\N=C(/Br)Sc2ccc(Cl)cc2)cc1
InChIInChI=1S/C14H9BrClN3O2S/c15-14(22-13-7-3-11(16)4-8-13)18-17-9-10-1-5-12(6-2-10)19(20)21/h1-9H/b17-9-,18-14+
InChIKeyJCPYUOJGWJIJML-HJMXTJEFSA-N
XLogP5.13
TPSA67.86 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.67
LogP ≤ 55.13
H-Bond Donors ≤ 50
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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl N'-[(Z)-(4-nitrophenyl)methylideneamino]carbamimidothioate
CID 6511843
N-[(4-chlorophenyl)methylidene]-4-nitrobenzenesulfonamide
CID 73088667
CID 70381437
CID 70381437
(E)-N-[(E)-(4-nitrophenyl)methylideneamino]-1-phenylmethanimine
CID 139599955
1-nitro-2-[(Z)-(4-nitrophenyl)methylideneamino]guanidine
CID 6765521
N'-[(4-nitrophenyl)methylideneamino]benzenecarboximidamide
CID 70171064
1-[(E)-(4-chlorophenyl)methylideneamino]-3-(4-nitrophenyl)urea
CID 10543618
1-chloro-4-nitrobenzene;ethane
CID 90737802
N-(2,4-dichlorophenyl)-1-(4-nitrophenyl)methanimine
CID 690794
1-(4-chlorophenyl)-N-(2-methyl-4-nitrophenyl)methanimine
CID 5036579
(E)-N-[(E)-(4-methylphenyl)methylideneamino]-1-(4-nitrophenyl)ethanimine
CID 139599982
carbonochloridic acid;1-chloro-4-nitrobenzene
CID 88640216

Frequently Asked Questions

What is the IUPAC name of (NZ,1Z)-1-(4-chlorophenyl)sulfanyl-N-[(4-nitrophenyl)methylidene]methanehydrazonoyl bromide?
The IUPAC name of (NZ,1Z)-1-(4-chlorophenyl)sulfanyl-N-[(4-nitrophenyl)methylidene]methanehydrazonoyl bromide (CID 134871207) is (NZ,1Z)-1-(4-chlorophenyl)sulfanyl-N-[(4-nitrophenyl)methylidene]methanehydrazonoyl bromide.
What is the SMILES notation for (NZ,1Z)-1-(4-chlorophenyl)sulfanyl-N-[(4-nitrophenyl)methylidene]methanehydrazonoyl bromide?
The canonical SMILES for (NZ,1Z)-1-(4-chlorophenyl)sulfanyl-N-[(4-nitrophenyl)methylidene]methanehydrazonoyl bromide is O=[N+]([O-])c1ccc(/C=N\N=C(/Br)Sc2ccc(Cl)cc2)cc1.
What is the InChIKey of (NZ,1Z)-1-(4-chlorophenyl)sulfanyl-N-[(4-nitrophenyl)methylidene]methanehydrazonoyl bromide?
The InChIKey is JCPYUOJGWJIJML-HJMXTJEFSA-N. The full InChI is InChI=1S/C14H9BrClN3O2S/c15-14(22-13-7-3-11(16)4-8-13)18-17-9-10-1-5-12(6-2-10)19(20)21/h1-9H/b17-9-,18-14+.
What are the key properties of (NZ,1Z)-1-(4-chlorophenyl)sulfanyl-N-[(4-nitrophenyl)methylidene]methanehydrazonoyl bromide?
(NZ,1Z)-1-(4-chlorophenyl)sulfanyl-N-[(4-nitrophenyl)methylidene]methanehydrazonoyl bromide has a molecular weight of 398.67 g/mol, XLogP of 5.13, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (NZ,1Z)-1-(4-chlorophenyl)sulfanyl-N-[(4-nitrophenyl)methylidene]methanehydrazonoyl bromide is sourced from PubChem (CID 134871207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).