(NE)-N-[(4-bromo-2-chlorophenyl)methylidene]thiohydroxylamine;2-methylpropane

C11H15BrClNS — CID 145459206

IUPAC(NE)-N-[(4-bromo-2-chlorophenyl)methylidene]thiohydroxylamine;2-methylpropane
SMILESCC(C)C.S/N=C/c1ccc(Br)cc1Cl
InChIInChI=1S/C7H5BrClNS.C4H10/c8-6-2-1-5(4-10-11)7(9)3-6;1-4(2)3/h1-4,11H;4H,1-3H3/b10-4+;
InChIKeyZHIWIBGNTVABRR-FCVRUTMISA-N
MW308.67 g/mol
LogP5.03
Rot. Bonds1

About (NE)-N-[(4-bromo-2-chlorophenyl)methylidene]thiohydroxylamine;2-methylpropane

(NE)-N-[(4-bromo-2-chlorophenyl)methylidene]thiohydroxylamine;2-methylpropane (PubChem CID 145459206) has the molecular formula C11H15BrClNS and a molecular weight of 308.67 g/mol. Its IUPAC name is (NE)-N-[(4-bromo-2-chlorophenyl)methylidene]thiohydroxylamine;2-methylpropane.

Molecular Properties

Compound Name(NE)-N-[(4-bromo-2-chlorophenyl)methylidene]thiohydroxylamine;2-methylpropane
PubChem CID145459206
Molecular FormulaC11H15BrClNS
Molecular Weight308.67 g/mol
Exact Mass306.98
IUPAC Name(NE)-N-[(4-bromo-2-chlorophenyl)methylidene]thiohydroxylamine;2-methylpropane
SMILESCC(C)C.S/N=C/c1ccc(Br)cc1Cl
InChIInChI=1S/C7H5BrClNS.C4H10/c8-6-2-1-5(4-10-11)7(9)3-6;1-4(2)3/h1-4,11H;4H,1-3H3/b10-4+;
InChIKeyZHIWIBGNTVABRR-FCVRUTMISA-N
XLogP5.03
TPSA12.36 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.67
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

[(4-bromo-2-chlorophenyl)methylideneamino]urea
CID 137318192
(E)-3-(4-bromo-2-chlorophenyl)prop-2-enoic acid
CID 52982958
4-bromo-1-(4-bromobut-1-enyl)-2-chlorobenzene
CID 170498473
4-bromo-2-chloro-N-propan-2-ylaniline
CID 43236856
4-bromo-2-chloro-1-(2-nitroprop-1-enyl)benzene
CID 67342127
(E)-2-(4-bromo-2-chlorophenyl)ethenesulfonamide
CID 82779692
4-bromo-2-chloro-1-(2-chloropropyl)benzene
CID 130480423
4-bromo-2-chloro-N-(3-methylbutan-2-yl)aniline
CID 43168155
4-bromo-2-chloro-1-methylsulfonylbenzene
CID 23093061
N-[1-(4-bromo-2-chlorophenyl)ethyl]-3,5-dimethylaniline
CID 82774709
5-bromo-2-chloro-N-[(2S)-3-methylbutan-2-yl]benzamide
CID 92742810
4-bromo-1-[(E)-3-[(E)-3-(4-bromo-2-chlorophenyl)-1-(4-chlorophenyl)prop-2-enyl]sulfonyl-3-(4-chlorophenyl)prop-1-enyl]-2-chlorobenzene
CID 87962304

Frequently Asked Questions

What is the IUPAC name of (NE)-N-[(4-bromo-2-chlorophenyl)methylidene]thiohydroxylamine;2-methylpropane?
The IUPAC name of (NE)-N-[(4-bromo-2-chlorophenyl)methylidene]thiohydroxylamine;2-methylpropane (CID 145459206) is (NE)-N-[(4-bromo-2-chlorophenyl)methylidene]thiohydroxylamine;2-methylpropane.
What is the SMILES notation for (NE)-N-[(4-bromo-2-chlorophenyl)methylidene]thiohydroxylamine;2-methylpropane?
The canonical SMILES for (NE)-N-[(4-bromo-2-chlorophenyl)methylidene]thiohydroxylamine;2-methylpropane is CC(C)C.S/N=C/c1ccc(Br)cc1Cl.
What is the InChIKey of (NE)-N-[(4-bromo-2-chlorophenyl)methylidene]thiohydroxylamine;2-methylpropane?
The InChIKey is ZHIWIBGNTVABRR-FCVRUTMISA-N. The full InChI is InChI=1S/C7H5BrClNS.C4H10/c8-6-2-1-5(4-10-11)7(9)3-6;1-4(2)3/h1-4,11H;4H,1-3H3/b10-4+;.
What are the key properties of (NE)-N-[(4-bromo-2-chlorophenyl)methylidene]thiohydroxylamine;2-methylpropane?
(NE)-N-[(4-bromo-2-chlorophenyl)methylidene]thiohydroxylamine;2-methylpropane has a molecular weight of 308.67 g/mol, XLogP of 5.03, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[(4-bromo-2-chlorophenyl)methylidene]thiohydroxylamine;2-methylpropane is sourced from PubChem (CID 145459206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).