(4-bromophenyl)methyl N'-propylcarbamimidothioate

C11H15BrN2S — CID 8775365

IUPAC(4-bromophenyl)methyl N'-propylcarbamimidothioate
SMILESCCC/N=C(\N)SCc1ccc(Br)cc1
InChIInChI=1S/C11H15BrN2S/c1-2-7-14-11(13)15-8-9-3-5-10(12)6-4-9/h3-6H,2,7-8H2,1H3,(H2,13,14)
InChIKeyKJTGJTWEABPEGZ-UHFFFAOYSA-N
MW287.23 g/mol
LogP3.41
Rot. Bonds4

About (4-bromophenyl)methyl N'-propylcarbamimidothioate

(4-bromophenyl)methyl N'-propylcarbamimidothioate (PubChem CID 8775365) has the molecular formula C11H15BrN2S and a molecular weight of 287.23 g/mol. Its IUPAC name is (4-bromophenyl)methyl N'-propylcarbamimidothioate.

Molecular Properties

Compound Name(4-bromophenyl)methyl N'-propylcarbamimidothioate
PubChem CID8775365
Molecular FormulaC11H15BrN2S
Molecular Weight287.23 g/mol
Exact Mass286.01
IUPAC Name(4-bromophenyl)methyl N'-propylcarbamimidothioate
SMILESCCC/N=C(\N)SCc1ccc(Br)cc1
InChIInChI=1S/C11H15BrN2S/c1-2-7-14-11(13)15-8-9-3-5-10(12)6-4-9/h3-6H,2,7-8H2,1H3,(H2,13,14)
InChIKeyKJTGJTWEABPEGZ-UHFFFAOYSA-N
XLogP3.41
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.23
LogP ≤ 53.41
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'-propylcarbamimidothioate?
The IUPAC name of (4-bromophenyl)methyl N'-propylcarbamimidothioate (CID 8775365) is (4-bromophenyl)methyl N'-propylcarbamimidothioate.
What is the SMILES notation for (4-bromophenyl)methyl N'-propylcarbamimidothioate?
The canonical SMILES for (4-bromophenyl)methyl N'-propylcarbamimidothioate is CCC/N=C(\N)SCc1ccc(Br)cc1.
What is the InChIKey of (4-bromophenyl)methyl N'-propylcarbamimidothioate?
The InChIKey is KJTGJTWEABPEGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrN2S/c1-2-7-14-11(13)15-8-9-3-5-10(12)6-4-9/h3-6H,2,7-8H2,1H3,(H2,13,14).
What are the key properties of (4-bromophenyl)methyl N'-propylcarbamimidothioate?
(4-bromophenyl)methyl N'-propylcarbamimidothioate has a molecular weight of 287.23 g/mol, XLogP of 3.41, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromophenyl)methyl N'-propylcarbamimidothioate is sourced from PubChem (CID 8775365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).