methyl N-[(E)-1-(4-bromophenyl)ethylideneamino]carbamodithioate

C10H11BrN2S2 — CID 5397321

IUPACmethyl N-[(E)-1-(4-bromophenyl)ethylideneamino]carbamodithioate
SMILESCSC(=S)N/N=C(\C)c1ccc(Br)cc1
InChIInChI=1S/C10H11BrN2S2/c1-7(12-13-10(14)15-2)8-3-5-9(11)6-4-8/h3-6H,1-2H3,(H,13,14)/b12-7+
InChIKeyCYUYPZXYFGHEMV-KPKJPENVSA-N
MW303.25 g/mol
LogP3.41
Rot. Bonds2

About methyl N-[(E)-1-(4-bromophenyl)ethylideneamino]carbamodithioate

methyl N-[(E)-1-(4-bromophenyl)ethylideneamino]carbamodithioate (PubChem CID 5397321) has the molecular formula C10H11BrN2S2 and a molecular weight of 303.25 g/mol. Its IUPAC name is methyl N-[(E)-1-(4-bromophenyl)ethylideneamino]carbamodithioate.

Molecular Properties

Compound Namemethyl N-[(E)-1-(4-bromophenyl)ethylideneamino]carbamodithioate
PubChem CID5397321
Molecular FormulaC10H11BrN2S2
Molecular Weight303.25 g/mol
Exact Mass301.95
IUPAC Namemethyl N-[(E)-1-(4-bromophenyl)ethylideneamino]carbamodithioate
SMILESCSC(=S)N/N=C(\C)c1ccc(Br)cc1
InChIInChI=1S/C10H11BrN2S2/c1-7(12-13-10(14)15-2)8-3-5-9(11)6-4-8/h3-6H,1-2H3,(H,13,14)/b12-7+
InChIKeyCYUYPZXYFGHEMV-KPKJPENVSA-N
XLogP3.41
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.25
LogP ≤ 53.41
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)-1-(4-bromophenyl)ethylideneamino]carbamodithioate?
The IUPAC name of methyl N-[(E)-1-(4-bromophenyl)ethylideneamino]carbamodithioate (CID 5397321) is methyl N-[(E)-1-(4-bromophenyl)ethylideneamino]carbamodithioate.
What is the SMILES notation for methyl N-[(E)-1-(4-bromophenyl)ethylideneamino]carbamodithioate?
The canonical SMILES for methyl N-[(E)-1-(4-bromophenyl)ethylideneamino]carbamodithioate is CSC(=S)N/N=C(\C)c1ccc(Br)cc1.
What is the InChIKey of methyl N-[(E)-1-(4-bromophenyl)ethylideneamino]carbamodithioate?
The InChIKey is CYUYPZXYFGHEMV-KPKJPENVSA-N. The full InChI is InChI=1S/C10H11BrN2S2/c1-7(12-13-10(14)15-2)8-3-5-9(11)6-4-8/h3-6H,1-2H3,(H,13,14)/b12-7+.
What are the key properties of methyl N-[(E)-1-(4-bromophenyl)ethylideneamino]carbamodithioate?
methyl N-[(E)-1-(4-bromophenyl)ethylideneamino]carbamodithioate has a molecular weight of 303.25 g/mol, XLogP of 3.41, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(E)-1-(4-bromophenyl)ethylideneamino]carbamodithioate is sourced from PubChem (CID 5397321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).