methyl (2E)-2-[(4-bromophenyl)hydrazinylidene]-2-cyanoethanimidothioate

C10H9BrN4S — CID 6418761

IUPACmethyl (2E)-2-[(4-bromophenyl)hydrazinylidene]-2-cyanoethanimidothioate
SMILES[H]/N=C(SC)/C(C#N)=N/Nc1ccc(Br)cc1
InChIInChI=1S/C10H9BrN4S/c1-16-10(13)9(6-12)15-14-8-4-2-7(11)3-5-8/h2-5,13-14H,1H3/b13-10-,15-9+
InChIKeyBJPIPVJGSBLORI-PDGVQJANSA-N
MW297.18 g/mol
LogP3.08
Rot. Bonds3

About methyl (2E)-2-[(4-bromophenyl)hydrazinylidene]-2-cyanoethanimidothioate

methyl (2E)-2-[(4-bromophenyl)hydrazinylidene]-2-cyanoethanimidothioate (PubChem CID 6418761) has the molecular formula C10H9BrN4S and a molecular weight of 297.18 g/mol. Its IUPAC name is methyl (2E)-2-[(4-bromophenyl)hydrazinylidene]-2-cyanoethanimidothioate.

Molecular Properties

Compound Namemethyl (2E)-2-[(4-bromophenyl)hydrazinylidene]-2-cyanoethanimidothioate
PubChem CID6418761
Molecular FormulaC10H9BrN4S
Molecular Weight297.18 g/mol
Exact Mass295.97
IUPAC Namemethyl (2E)-2-[(4-bromophenyl)hydrazinylidene]-2-cyanoethanimidothioate
SMILES[H]/N=C(SC)/C(C#N)=N/Nc1ccc(Br)cc1
InChIInChI=1S/C10H9BrN4S/c1-16-10(13)9(6-12)15-14-8-4-2-7(11)3-5-8/h2-5,13-14H,1H3/b13-10-,15-9+
InChIKeyBJPIPVJGSBLORI-PDGVQJANSA-N
XLogP3.08
TPSA72.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.18
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_imine_A(37)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(1Z)-N-(4-bromoanilino)-2-hydrazinyl-2-oxoethanimidoyl cyanide
CID 6266505
(1Z)-2-amino-N-(4-hydroxyanilino)-2-iminoethanimidoyl cyanide
CID 172931572
(1Z)-2-amino-N-(4-ethylsulfanylanilino)-2-iminoethanimidoyl cyanide
CID 172977634
(1Z)-2-amino-2-imino-N-[4-(2-methylsulfanylphenyl)anilino]ethanimidoyl cyanide
CID 172977406
(1Z)-2-amino-2-imino-N-[4-(4-methoxyphenoxy)anilino]ethanimidoyl cyanide
CID 172932012
(1Z)-2-amino-N-[4-[(4-bromopyrazol-1-yl)methyl]anilino]-2-iminoethanimidoyl cyanide
CID 172977722
(1Z)-2-amino-N-[4-(cyclopropanecarbonylamino)anilino]-2-iminoethanimidoyl cyanide
CID 172977730
(1Z)-2-amino-N-(4-bromo-3-carbamoylanilino)-2-iminoethanimidoyl cyanide
CID 172976256
(1Z)-2-amino-N-[4-(1,2-dimethyl-3,5-dioxo-1,2,4-triazolidin-4-yl)anilino]-2-iminoethanimidoyl cyanide
CID 172977904
(1Z)-2-amino-N-(4-bromo-2-propan-2-ylanilino)-2-iminoethanimidoyl cyanide
CID 172976835
(1Z)-2-amino-N-(3-chloro-4-methylanilino)-2-iminoethanimidoyl cyanide
CID 172931907
(1Z)-2-amino-N-(4-bromo-2-hydroxyanilino)-2-iminoethanimidoyl cyanide
CID 172931849

Frequently Asked Questions

What is the IUPAC name of methyl (2E)-2-[(4-bromophenyl)hydrazinylidene]-2-cyanoethanimidothioate?
The IUPAC name of methyl (2E)-2-[(4-bromophenyl)hydrazinylidene]-2-cyanoethanimidothioate (CID 6418761) is methyl (2E)-2-[(4-bromophenyl)hydrazinylidene]-2-cyanoethanimidothioate.
What is the SMILES notation for methyl (2E)-2-[(4-bromophenyl)hydrazinylidene]-2-cyanoethanimidothioate?
The canonical SMILES for methyl (2E)-2-[(4-bromophenyl)hydrazinylidene]-2-cyanoethanimidothioate is [H]/N=C(SC)/C(C#N)=N/Nc1ccc(Br)cc1.
What is the InChIKey of methyl (2E)-2-[(4-bromophenyl)hydrazinylidene]-2-cyanoethanimidothioate?
The InChIKey is BJPIPVJGSBLORI-PDGVQJANSA-N. The full InChI is InChI=1S/C10H9BrN4S/c1-16-10(13)9(6-12)15-14-8-4-2-7(11)3-5-8/h2-5,13-14H,1H3/b13-10-,15-9+.
What are the key properties of methyl (2E)-2-[(4-bromophenyl)hydrazinylidene]-2-cyanoethanimidothioate?
methyl (2E)-2-[(4-bromophenyl)hydrazinylidene]-2-cyanoethanimidothioate has a molecular weight of 297.18 g/mol, XLogP of 3.08, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-[(4-bromophenyl)hydrazinylidene]-2-cyanoethanimidothioate is sourced from PubChem (CID 6418761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).