methyl N'-(5-acetyl-2-bromophenyl)-N-cyanocarbamimidothioate

C11H10BrN3OS — CID 169364492

IUPACmethyl N'-(5-acetyl-2-bromophenyl)-N-cyanocarbamimidothioate
SMILESCS/C(=N\c1cc(C(C)=O)ccc1Br)NC#N
InChIInChI=1S/C11H10BrN3OS/c1-7(16)8-3-4-9(12)10(5-8)15-11(17-2)14-6-13/h3-5H,1-2H3,(H,14,15)
InChIKeyXTCQHHWPBCYGLU-UHFFFAOYSA-N
MW312.19 g/mol
LogP3.07
Rot. Bonds2

About methyl N'-(5-acetyl-2-bromophenyl)-N-cyanocarbamimidothioate

methyl N'-(5-acetyl-2-bromophenyl)-N-cyanocarbamimidothioate (PubChem CID 169364492) has the molecular formula C11H10BrN3OS and a molecular weight of 312.19 g/mol. Its IUPAC name is methyl N'-(5-acetyl-2-bromophenyl)-N-cyanocarbamimidothioate.

Molecular Properties

Compound Namemethyl N'-(5-acetyl-2-bromophenyl)-N-cyanocarbamimidothioate
PubChem CID169364492
Molecular FormulaC11H10BrN3OS
Molecular Weight312.19 g/mol
Exact Mass310.97
IUPAC Namemethyl N'-(5-acetyl-2-bromophenyl)-N-cyanocarbamimidothioate
SMILESCS/C(=N\c1cc(C(C)=O)ccc1Br)NC#N
InChIInChI=1S/C11H10BrN3OS/c1-7(16)8-3-4-9(12)10(5-8)15-11(17-2)14-6-13/h3-5H,1-2H3,(H,14,15)
InChIKeyXTCQHHWPBCYGLU-UHFFFAOYSA-N
XLogP3.07
TPSA65.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.19
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}

Analyze methyl N'-(5-acetyl-2-bromophenyl)-N-cyanocarbamimidothioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[4-bromo-3-[[(cyanoamino)-methylsulfanylmethylidene]amino]phenyl]carbamate
CID 169364084
methyl N'-(2-bromo-5-ethylsulfonylphenyl)-N-cyanocarbamimidothioate
CID 169360510
methyl N-cyano-N'-(2,4-dibromo-3-methylphenyl)carbamimidothioate
CID 169361936
methyl N-cyano-N'-(3,4-dibromophenyl)carbamimidothioate
CID 169360433
methyl N-cyano-N'-(2,4-dibromo-5-methoxyphenyl)carbamimidothioate
CID 103414201
methyl N'-(5-acetamido-2-methylphenyl)-N-cyanocarbamimidothioate
CID 169360992
methyl N-cyano-N'-(2,5-dibromo-4-nitrophenyl)carbamimidothioate
CID 169363622
methyl N'-[4-bromo-2-(4-fluorobenzoyl)phenyl]-N-cyanocarbamimidothioate
CID 169363899
methyl N'-[2-chloro-5-(4-methylbenzoyl)phenyl]-N-cyanocarbamimidothioate
CID 169364626
methyl 2-bromo-5-[[(cyanoamino)-methylsulfanylmethylidene]amino]benzoate
CID 169360643
methyl N'-(8-bromoisoquinolin-5-yl)-N-cyanocarbamimidothioate
CID 169363919
methyl N'-(2-bromo-5-chloro-4-methoxyphenyl)-N-cyanocarbamimidothioate
CID 169363724

Frequently Asked Questions

What is the IUPAC name of methyl N'-(5-acetyl-2-bromophenyl)-N-cyanocarbamimidothioate?
The IUPAC name of methyl N'-(5-acetyl-2-bromophenyl)-N-cyanocarbamimidothioate (CID 169364492) is methyl N'-(5-acetyl-2-bromophenyl)-N-cyanocarbamimidothioate.
What is the SMILES notation for methyl N'-(5-acetyl-2-bromophenyl)-N-cyanocarbamimidothioate?
The canonical SMILES for methyl N'-(5-acetyl-2-bromophenyl)-N-cyanocarbamimidothioate is CS/C(=N\c1cc(C(C)=O)ccc1Br)NC#N.
What is the InChIKey of methyl N'-(5-acetyl-2-bromophenyl)-N-cyanocarbamimidothioate?
The InChIKey is XTCQHHWPBCYGLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrN3OS/c1-7(16)8-3-4-9(12)10(5-8)15-11(17-2)14-6-13/h3-5H,1-2H3,(H,14,15).
What are the key properties of methyl N'-(5-acetyl-2-bromophenyl)-N-cyanocarbamimidothioate?
methyl N'-(5-acetyl-2-bromophenyl)-N-cyanocarbamimidothioate has a molecular weight of 312.19 g/mol, XLogP of 3.07, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N'-(5-acetyl-2-bromophenyl)-N-cyanocarbamimidothioate is sourced from PubChem (CID 169364492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).