methyl N-cyano-N'-(2,4-dibromo-3-methylphenyl)carbamimidothioate

C10H9Br2N3S — CID 169361936

IUPACmethyl N-cyano-N'-(2,4-dibromo-3-methylphenyl)carbamimidothioate
SMILESCS/C(=N\c1ccc(Br)c(C)c1Br)NC#N
InChIInChI=1S/C10H9Br2N3S/c1-6-7(11)3-4-8(9(6)12)15-10(16-2)14-5-13/h3-4H,1-2H3,(H,14,15)
InChIKeyPVIXCLOKGZXCTN-UHFFFAOYSA-N
MW363.08 g/mol
LogP3.94
Rot. Bonds1

About methyl N-cyano-N'-(2,4-dibromo-3-methylphenyl)carbamimidothioate

methyl N-cyano-N'-(2,4-dibromo-3-methylphenyl)carbamimidothioate (PubChem CID 169361936) has the molecular formula C10H9Br2N3S and a molecular weight of 363.08 g/mol. Its IUPAC name is methyl N-cyano-N'-(2,4-dibromo-3-methylphenyl)carbamimidothioate.

Molecular Properties

Compound Namemethyl N-cyano-N'-(2,4-dibromo-3-methylphenyl)carbamimidothioate
PubChem CID169361936
Molecular FormulaC10H9Br2N3S
Molecular Weight363.08 g/mol
Exact Mass360.89
IUPAC Namemethyl N-cyano-N'-(2,4-dibromo-3-methylphenyl)carbamimidothioate
SMILESCS/C(=N\c1ccc(Br)c(C)c1Br)NC#N
InChIInChI=1S/C10H9Br2N3S/c1-6-7(11)3-4-8(9(6)12)15-10(16-2)14-5-13/h3-4H,1-2H3,(H,14,15)
InChIKeyPVIXCLOKGZXCTN-UHFFFAOYSA-N
XLogP3.94
TPSA48.18 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.08
LogP ≤ 53.94
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'}

Analyze methyl N-cyano-N'-(2,4-dibromo-3-methylphenyl)carbamimidothioate with MolForge

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Related Compounds

methyl N'-(4-bromo-3-chloro-2-fluorophenyl)-N-cyanocarbamimidothioate
CID 169360222
methyl N'-(8-bromoisoquinolin-5-yl)-N-cyanocarbamimidothioate
CID 169363919
methyl N-cyano-N'-(3,4-dibromophenyl)carbamimidothioate
CID 169360433
methyl N'-(5-acetyl-2-bromophenyl)-N-cyanocarbamimidothioate
CID 169364492
methyl N'-(3-bromo-2,4,6-trimethylphenyl)-N-cyanocarbamimidothioate
CID 169360620
methyl N-cyano-N'-(2,4-dibromo-5-methoxyphenyl)carbamimidothioate
CID 103414201
methyl N'-(2-bromo-5-ethylsulfonylphenyl)-N-cyanocarbamimidothioate
CID 169360510
methyl N'-(2-bromo-4-butylphenyl)-N-cyanocarbamimidothioate
CID 169360893
methyl N-cyano-N'-(3,4,5-trimethylphenyl)carbamimidothioate
CID 129132031
methyl N'-[4-bromo-2-(difluoromethoxy)phenyl]-N-cyanocarbamimidothioate
CID 169361269
methyl N'-[4-(4-chlorophenyl)-2-cyanophenyl]-N-cyanocarbamimidothioate
CID 169364495
methyl N'-(2-bromo-5-chloro-4-methoxyphenyl)-N-cyanocarbamimidothioate
CID 169363724

Frequently Asked Questions

What is the IUPAC name of methyl N-cyano-N'-(2,4-dibromo-3-methylphenyl)carbamimidothioate?
The IUPAC name of methyl N-cyano-N'-(2,4-dibromo-3-methylphenyl)carbamimidothioate (CID 169361936) is methyl N-cyano-N'-(2,4-dibromo-3-methylphenyl)carbamimidothioate.
What is the SMILES notation for methyl N-cyano-N'-(2,4-dibromo-3-methylphenyl)carbamimidothioate?
The canonical SMILES for methyl N-cyano-N'-(2,4-dibromo-3-methylphenyl)carbamimidothioate is CS/C(=N\c1ccc(Br)c(C)c1Br)NC#N.
What is the InChIKey of methyl N-cyano-N'-(2,4-dibromo-3-methylphenyl)carbamimidothioate?
The InChIKey is PVIXCLOKGZXCTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9Br2N3S/c1-6-7(11)3-4-8(9(6)12)15-10(16-2)14-5-13/h3-4H,1-2H3,(H,14,15).
What are the key properties of methyl N-cyano-N'-(2,4-dibromo-3-methylphenyl)carbamimidothioate?
methyl N-cyano-N'-(2,4-dibromo-3-methylphenyl)carbamimidothioate has a molecular weight of 363.08 g/mol, XLogP of 3.94, 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'-(2,4-dibromo-3-methylphenyl)carbamimidothioate is sourced from PubChem (CID 169361936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).