(2-bromo-4,5-dimethoxyphenyl)methyl N,N'-diethylcarbamimidothioate

C14H21BrN2O2S — CID 8774908

IUPAC(2-bromo-4,5-dimethoxyphenyl)methyl N,N'-diethylcarbamimidothioate
SMILESCC/N=C(\NCC)SCc1cc(OC)c(OC)cc1Br
InChIInChI=1S/C14H21BrN2O2S/c1-5-16-14(17-6-2)20-9-10-7-12(18-3)13(19-4)8-11(10)15/h7-8H,5-6,9H2,1-4H3,(H,16,17)
InChIKeySHKUKTWQHVBJLD-UHFFFAOYSA-N
MW361.31 g/mol
LogP3.68
Rot. Bonds6

About (2-bromo-4,5-dimethoxyphenyl)methyl N,N'-diethylcarbamimidothioate

(2-bromo-4,5-dimethoxyphenyl)methyl N,N'-diethylcarbamimidothioate (PubChem CID 8774908) has the molecular formula C14H21BrN2O2S and a molecular weight of 361.31 g/mol. Its IUPAC name is (2-bromo-4,5-dimethoxyphenyl)methyl N,N'-diethylcarbamimidothioate.

Molecular Properties

Compound Name(2-bromo-4,5-dimethoxyphenyl)methyl N,N'-diethylcarbamimidothioate
PubChem CID8774908
Molecular FormulaC14H21BrN2O2S
Molecular Weight361.31 g/mol
Exact Mass360.05
IUPAC Name(2-bromo-4,5-dimethoxyphenyl)methyl N,N'-diethylcarbamimidothioate
SMILESCC/N=C(\NCC)SCc1cc(OC)c(OC)cc1Br
InChIInChI=1S/C14H21BrN2O2S/c1-5-16-14(17-6-2)20-9-10-7-12(18-3)13(19-4)8-11(10)15/h7-8H,5-6,9H2,1-4H3,(H,16,17)
InChIKeySHKUKTWQHVBJLD-UHFFFAOYSA-N
XLogP3.68
TPSA42.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.31
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-butyl-3-ethylguanidine
CID 111149776
2-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-ethyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide
CID 111002364
1-[(2-bromo-4,5-dimethoxyphenyl)methyl]-2-methyl-3-propylguanidine
CID 111225525
2-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1,1,3,3-tetramethylguanidine
CID 75467083
3-[[N'-[(2-bromo-4,5-dimethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide;hydroiodide
CID 111941736
2-(2-bromo-4,5-dimethoxyphenyl)-N-prop-2-enylacetamide
CID 9207575
2-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-ethyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111928990
(2-bromo-5-ethoxy-4-methoxyphenyl)methanol
CID 893488
2-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine
CID 111140681
2-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-ethyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111523068
2-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-[3-(cyclopropylmethoxy)propyl]-3-ethylguanidine;hydroiodide
CID 111391270
2-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-ethyl-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111534413

Frequently Asked Questions

What is the IUPAC name of (2-bromo-4,5-dimethoxyphenyl)methyl N,N'-diethylcarbamimidothioate?
The IUPAC name of (2-bromo-4,5-dimethoxyphenyl)methyl N,N'-diethylcarbamimidothioate (CID 8774908) is (2-bromo-4,5-dimethoxyphenyl)methyl N,N'-diethylcarbamimidothioate.
What is the SMILES notation for (2-bromo-4,5-dimethoxyphenyl)methyl N,N'-diethylcarbamimidothioate?
The canonical SMILES for (2-bromo-4,5-dimethoxyphenyl)methyl N,N'-diethylcarbamimidothioate is CC/N=C(\NCC)SCc1cc(OC)c(OC)cc1Br.
What is the InChIKey of (2-bromo-4,5-dimethoxyphenyl)methyl N,N'-diethylcarbamimidothioate?
The InChIKey is SHKUKTWQHVBJLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN2O2S/c1-5-16-14(17-6-2)20-9-10-7-12(18-3)13(19-4)8-11(10)15/h7-8H,5-6,9H2,1-4H3,(H,16,17).
What are the key properties of (2-bromo-4,5-dimethoxyphenyl)methyl N,N'-diethylcarbamimidothioate?
(2-bromo-4,5-dimethoxyphenyl)methyl N,N'-diethylcarbamimidothioate has a molecular weight of 361.31 g/mol, XLogP of 3.68, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-4,5-dimethoxyphenyl)methyl N,N'-diethylcarbamimidothioate is sourced from PubChem (CID 8774908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).