(4-bromophenyl)methyl N'-ethylcarbamimidothioate

C10H13BrN2S — CID 8774912

IUPAC(4-bromophenyl)methyl N'-ethylcarbamimidothioate
SMILESCC/N=C(\N)SCc1ccc(Br)cc1
InChIInChI=1S/C10H13BrN2S/c1-2-13-10(12)14-7-8-3-5-9(11)6-4-8/h3-6H,2,7H2,1H3,(H2,12,13)
InChIKeyNNFKVNGIQIBOGF-UHFFFAOYSA-N
MW273.20 g/mol
LogP3.02
Rot. Bonds3

About (4-bromophenyl)methyl N'-ethylcarbamimidothioate

(4-bromophenyl)methyl N'-ethylcarbamimidothioate (PubChem CID 8774912) has the molecular formula C10H13BrN2S and a molecular weight of 273.20 g/mol. Its IUPAC name is (4-bromophenyl)methyl N'-ethylcarbamimidothioate.

Molecular Properties

Compound Name(4-bromophenyl)methyl N'-ethylcarbamimidothioate
PubChem CID8774912
Molecular FormulaC10H13BrN2S
Molecular Weight273.20 g/mol
Exact Mass272.00
IUPAC Name(4-bromophenyl)methyl N'-ethylcarbamimidothioate
SMILESCC/N=C(\N)SCc1ccc(Br)cc1
InChIInChI=1S/C10H13BrN2S/c1-2-13-10(12)14-7-8-3-5-9(11)6-4-8/h3-6H,2,7H2,1H3,(H2,12,13)
InChIKeyNNFKVNGIQIBOGF-UHFFFAOYSA-N
XLogP3.02
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.20
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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 (4-bromophenyl)methyl N'-ethylcarbamimidothioate?
The IUPAC name of (4-bromophenyl)methyl N'-ethylcarbamimidothioate (CID 8774912) is (4-bromophenyl)methyl N'-ethylcarbamimidothioate.
What is the SMILES notation for (4-bromophenyl)methyl N'-ethylcarbamimidothioate?
The canonical SMILES for (4-bromophenyl)methyl N'-ethylcarbamimidothioate is CC/N=C(\N)SCc1ccc(Br)cc1.
What is the InChIKey of (4-bromophenyl)methyl N'-ethylcarbamimidothioate?
The InChIKey is NNFKVNGIQIBOGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrN2S/c1-2-13-10(12)14-7-8-3-5-9(11)6-4-8/h3-6H,2,7H2,1H3,(H2,12,13).
What are the key properties of (4-bromophenyl)methyl N'-ethylcarbamimidothioate?
(4-bromophenyl)methyl N'-ethylcarbamimidothioate has a molecular weight of 273.20 g/mol, XLogP of 3.02, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromophenyl)methyl N'-ethylcarbamimidothioate is sourced from PubChem (CID 8774912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).