methyl N-cyano-N'-(2,5-dibromo-4-nitrophenyl)carbamimidothioate

C9H6Br2N4O2S — CID 169363622

IUPACmethyl N-cyano-N'-(2,5-dibromo-4-nitrophenyl)carbamimidothioate
SMILESCS/C(=N\c1cc(Br)c([N+](=O)[O-])cc1Br)NC#N
InChIInChI=1S/C9H6Br2N4O2S/c1-18-9(13-4-12)14-7-2-6(11)8(15(16)17)3-5(7)10/h2-3H,1H3,(H,13,14)
InChIKeyRUPITAIPLPZDMB-UHFFFAOYSA-N
MW394.05 g/mol
LogP3.54
Rot. Bonds2

About methyl N-cyano-N'-(2,5-dibromo-4-nitrophenyl)carbamimidothioate

methyl N-cyano-N'-(2,5-dibromo-4-nitrophenyl)carbamimidothioate (PubChem CID 169363622) has the molecular formula C9H6Br2N4O2S and a molecular weight of 394.05 g/mol. Its IUPAC name is methyl N-cyano-N'-(2,5-dibromo-4-nitrophenyl)carbamimidothioate.

Molecular Properties

Compound Namemethyl N-cyano-N'-(2,5-dibromo-4-nitrophenyl)carbamimidothioate
PubChem CID169363622
Molecular FormulaC9H6Br2N4O2S
Molecular Weight394.05 g/mol
Exact Mass391.86
IUPAC Namemethyl N-cyano-N'-(2,5-dibromo-4-nitrophenyl)carbamimidothioate
SMILESCS/C(=N\c1cc(Br)c([N+](=O)[O-])cc1Br)NC#N
InChIInChI=1S/C9H6Br2N4O2S/c1-18-9(13-4-12)14-7-2-6(11)8(15(16)17)3-5(7)10/h2-3H,1H3,(H,13,14)
InChIKeyRUPITAIPLPZDMB-UHFFFAOYSA-N
XLogP3.54
TPSA91.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.05
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Related Compounds

methyl N'-(6-bromo-2,3-dimethyl-4-nitrophenyl)-N-cyanocarbamimidothioate
CID 169363341
methyl N'-(5-chloro-2-nitrophenyl)-N-cyanocarbamimidothioate
CID 169364677
methyl N'-(5-chloro-2-hydroxy-4-nitrophenyl)-N-cyanocarbamimidothioate
CID 169364576
methyl N-cyano-N'-(5-nitronaphthalen-1-yl)carbamimidothioate
CID 169363049
methyl N-cyano-N'-(5-methoxy-2-nitrophenyl)carbamimidothioate
CID 169360349
methyl N-cyano-N'-(2,4-dibromo-5-methoxyphenyl)carbamimidothioate
CID 103414201
methyl N-cyano-N'-(4-hydroxy-3-nitrophenyl)carbamimidothioate
CID 169360136
methyl N-cyano-N'-(4-ethoxy-2-nitrophenyl)carbamimidothioate
CID 169363340
methyl N'-(5-acetyl-2-bromophenyl)-N-cyanocarbamimidothioate
CID 169364492
methyl N'-(6-bromo-3-fluoro-2-nitrophenyl)-N-cyanocarbamimidothioate
CID 169364466
methyl N-cyano-N'-(2-methoxy-5-nitrophenyl)carbamimidothioate
CID 169364619
methyl N-cyano-N'-[2-(2-hydroxyethylamino)-5-nitrophenyl]carbamimidothioate
CID 169360409

Frequently Asked Questions

What is the IUPAC name of methyl N-cyano-N'-(2,5-dibromo-4-nitrophenyl)carbamimidothioate?
The IUPAC name of methyl N-cyano-N'-(2,5-dibromo-4-nitrophenyl)carbamimidothioate (CID 169363622) is methyl N-cyano-N'-(2,5-dibromo-4-nitrophenyl)carbamimidothioate.
What is the SMILES notation for methyl N-cyano-N'-(2,5-dibromo-4-nitrophenyl)carbamimidothioate?
The canonical SMILES for methyl N-cyano-N'-(2,5-dibromo-4-nitrophenyl)carbamimidothioate is CS/C(=N\c1cc(Br)c([N+](=O)[O-])cc1Br)NC#N.
What is the InChIKey of methyl N-cyano-N'-(2,5-dibromo-4-nitrophenyl)carbamimidothioate?
The InChIKey is RUPITAIPLPZDMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6Br2N4O2S/c1-18-9(13-4-12)14-7-2-6(11)8(15(16)17)3-5(7)10/h2-3H,1H3,(H,13,14).
What are the key properties of methyl N-cyano-N'-(2,5-dibromo-4-nitrophenyl)carbamimidothioate?
methyl N-cyano-N'-(2,5-dibromo-4-nitrophenyl)carbamimidothioate has a molecular weight of 394.05 g/mol, XLogP of 3.54, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-cyano-N'-(2,5-dibromo-4-nitrophenyl)carbamimidothioate is sourced from PubChem (CID 169363622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).