methyl N'-(2-bromo-4-butylphenyl)-N-cyanocarbamimidothioate

C13H16BrN3S — CID 169360893

IUPACmethyl N'-(2-bromo-4-butylphenyl)-N-cyanocarbamimidothioate
SMILESCCCCc1ccc(/N=C(/NC#N)SC)c(Br)c1
InChIInChI=1S/C13H16BrN3S/c1-3-4-5-10-6-7-12(11(14)8-10)17-13(18-2)16-9-15/h6-8H,3-5H2,1-2H3,(H,16,17)
InChIKeyYRBCRRVQRMPXMB-UHFFFAOYSA-N
MW326.26 g/mol
LogP4.21
Rot. Bonds4

About methyl N'-(2-bromo-4-butylphenyl)-N-cyanocarbamimidothioate

methyl N'-(2-bromo-4-butylphenyl)-N-cyanocarbamimidothioate (PubChem CID 169360893) has the molecular formula C13H16BrN3S and a molecular weight of 326.26 g/mol. Its IUPAC name is methyl N'-(2-bromo-4-butylphenyl)-N-cyanocarbamimidothioate.

Molecular Properties

Compound Namemethyl N'-(2-bromo-4-butylphenyl)-N-cyanocarbamimidothioate
PubChem CID169360893
Molecular FormulaC13H16BrN3S
Molecular Weight326.26 g/mol
Exact Mass325.02
IUPAC Namemethyl N'-(2-bromo-4-butylphenyl)-N-cyanocarbamimidothioate
SMILESCCCCc1ccc(/N=C(/NC#N)SC)c(Br)c1
InChIInChI=1S/C13H16BrN3S/c1-3-4-5-10-6-7-12(11(14)8-10)17-13(18-2)16-9-15/h6-8H,3-5H2,1-2H3,(H,16,17)
InChIKeyYRBCRRVQRMPXMB-UHFFFAOYSA-N
XLogP4.21
TPSA48.18 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.26
LogP ≤ 54.21
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'-(2-bromo-4-butylphenyl)-N-cyanocarbamimidothioate?
The IUPAC name of methyl N'-(2-bromo-4-butylphenyl)-N-cyanocarbamimidothioate (CID 169360893) is methyl N'-(2-bromo-4-butylphenyl)-N-cyanocarbamimidothioate.
What is the SMILES notation for methyl N'-(2-bromo-4-butylphenyl)-N-cyanocarbamimidothioate?
The canonical SMILES for methyl N'-(2-bromo-4-butylphenyl)-N-cyanocarbamimidothioate is CCCCc1ccc(/N=C(/NC#N)SC)c(Br)c1.
What is the InChIKey of methyl N'-(2-bromo-4-butylphenyl)-N-cyanocarbamimidothioate?
The InChIKey is YRBCRRVQRMPXMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3S/c1-3-4-5-10-6-7-12(11(14)8-10)17-13(18-2)16-9-15/h6-8H,3-5H2,1-2H3,(H,16,17).
What are the key properties of methyl N'-(2-bromo-4-butylphenyl)-N-cyanocarbamimidothioate?
methyl N'-(2-bromo-4-butylphenyl)-N-cyanocarbamimidothioate has a molecular weight of 326.26 g/mol, XLogP of 4.21, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N'-(2-bromo-4-butylphenyl)-N-cyanocarbamimidothioate is sourced from PubChem (CID 169360893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).