methyl N-cyano-N'-(3,4-dibromophenyl)carbamimidothioate

C9H7Br2N3S — CID 169360433

IUPACmethyl N-cyano-N'-(3,4-dibromophenyl)carbamimidothioate
SMILESCS/C(=N\c1ccc(Br)c(Br)c1)NC#N
InChIInChI=1S/C9H7Br2N3S/c1-15-9(13-5-12)14-6-2-3-7(10)8(11)4-6/h2-4H,1H3,(H,13,14)
InChIKeyGXZALCZFDHSZEO-UHFFFAOYSA-N
MW349.05 g/mol
LogP3.63
Rot. Bonds1

About methyl N-cyano-N'-(3,4-dibromophenyl)carbamimidothioate

methyl N-cyano-N'-(3,4-dibromophenyl)carbamimidothioate (PubChem CID 169360433) has the molecular formula C9H7Br2N3S and a molecular weight of 349.05 g/mol. Its IUPAC name is methyl N-cyano-N'-(3,4-dibromophenyl)carbamimidothioate.

Molecular Properties

Compound Namemethyl N-cyano-N'-(3,4-dibromophenyl)carbamimidothioate
PubChem CID169360433
Molecular FormulaC9H7Br2N3S
Molecular Weight349.05 g/mol
Exact Mass346.87
IUPAC Namemethyl N-cyano-N'-(3,4-dibromophenyl)carbamimidothioate
SMILESCS/C(=N\c1ccc(Br)c(Br)c1)NC#N
InChIInChI=1S/C9H7Br2N3S/c1-15-9(13-5-12)14-6-2-3-7(10)8(11)4-6/h2-4H,1H3,(H,13,14)
InChIKeyGXZALCZFDHSZEO-UHFFFAOYSA-N
XLogP3.63
TPSA48.18 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.05
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl N-cyano-N'-(3,4-dibromophenyl)carbamimidothioate?
The IUPAC name of methyl N-cyano-N'-(3,4-dibromophenyl)carbamimidothioate (CID 169360433) is methyl N-cyano-N'-(3,4-dibromophenyl)carbamimidothioate.
What is the SMILES notation for methyl N-cyano-N'-(3,4-dibromophenyl)carbamimidothioate?
The canonical SMILES for methyl N-cyano-N'-(3,4-dibromophenyl)carbamimidothioate is CS/C(=N\c1ccc(Br)c(Br)c1)NC#N.
What is the InChIKey of methyl N-cyano-N'-(3,4-dibromophenyl)carbamimidothioate?
The InChIKey is GXZALCZFDHSZEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7Br2N3S/c1-15-9(13-5-12)14-6-2-3-7(10)8(11)4-6/h2-4H,1H3,(H,13,14).
What are the key properties of methyl N-cyano-N'-(3,4-dibromophenyl)carbamimidothioate?
methyl N-cyano-N'-(3,4-dibromophenyl)carbamimidothioate has a molecular weight of 349.05 g/mol, XLogP of 3.63, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-cyano-N'-(3,4-dibromophenyl)carbamimidothioate is sourced from PubChem (CID 169360433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).