methyl N-[(E)-(4-bromophenyl)methylideneamino]carbamodithioate

C9H9BrN2S2 — CID 6898861

IUPACmethyl N-[(E)-(4-bromophenyl)methylideneamino]carbamodithioate
SMILESCSC(=S)N/N=C/c1ccc(Br)cc1
InChIInChI=1S/C9H9BrN2S2/c1-14-9(13)12-11-6-7-2-4-8(10)5-3-7/h2-6H,1H3,(H,12,13)/b11-6+
InChIKeyIRHSUEYPHSATNP-IZZDOVSWSA-N
MW289.22 g/mol
LogP3.02
Rot. Bonds2

About methyl N-[(E)-(4-bromophenyl)methylideneamino]carbamodithioate

methyl N-[(E)-(4-bromophenyl)methylideneamino]carbamodithioate (PubChem CID 6898861) has the molecular formula C9H9BrN2S2 and a molecular weight of 289.22 g/mol. Its IUPAC name is methyl N-[(E)-(4-bromophenyl)methylideneamino]carbamodithioate.

Molecular Properties

Compound Namemethyl N-[(E)-(4-bromophenyl)methylideneamino]carbamodithioate
PubChem CID6898861
Molecular FormulaC9H9BrN2S2
Molecular Weight289.22 g/mol
Exact Mass287.94
IUPAC Namemethyl N-[(E)-(4-bromophenyl)methylideneamino]carbamodithioate
SMILESCSC(=S)N/N=C/c1ccc(Br)cc1
InChIInChI=1S/C9H9BrN2S2/c1-14-9(13)12-11-6-7-2-4-8(10)5-3-7/h2-6H,1H3,(H,12,13)/b11-6+
InChIKeyIRHSUEYPHSATNP-IZZDOVSWSA-N
XLogP3.02
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.22
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(E)-(4-bromophenyl)methylideneamino]carbamodithioate?
The IUPAC name of methyl N-[(E)-(4-bromophenyl)methylideneamino]carbamodithioate (CID 6898861) is methyl N-[(E)-(4-bromophenyl)methylideneamino]carbamodithioate.
What is the SMILES notation for methyl N-[(E)-(4-bromophenyl)methylideneamino]carbamodithioate?
The canonical SMILES for methyl N-[(E)-(4-bromophenyl)methylideneamino]carbamodithioate is CSC(=S)N/N=C/c1ccc(Br)cc1.
What is the InChIKey of methyl N-[(E)-(4-bromophenyl)methylideneamino]carbamodithioate?
The InChIKey is IRHSUEYPHSATNP-IZZDOVSWSA-N. The full InChI is InChI=1S/C9H9BrN2S2/c1-14-9(13)12-11-6-7-2-4-8(10)5-3-7/h2-6H,1H3,(H,12,13)/b11-6+.
What are the key properties of methyl N-[(E)-(4-bromophenyl)methylideneamino]carbamodithioate?
methyl N-[(E)-(4-bromophenyl)methylideneamino]carbamodithioate has a molecular weight of 289.22 g/mol, XLogP of 3.02, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(E)-(4-bromophenyl)methylideneamino]carbamodithioate is sourced from PubChem (CID 6898861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).