benzyl N-cyclohexyl-N'-methylcarbamimidothioate

C15H22N2S — CID 546141

IUPACbenzyl N-cyclohexyl-N'-methylcarbamimidothioate
SMILESC/N=C(/NC1CCCCC1)SCc1ccccc1
InChIInChI=1S/C15H22N2S/c1-16-15(17-14-10-6-3-7-11-14)18-12-13-8-4-2-5-9-13/h2,4-5,8-9,14H,3,6-7,10-12H2,1H3,(H,16,17)
InChIKeyQETDXUXHVXRUTE-UHFFFAOYSA-N
MW262.42 g/mol
LogP3.83
Rot. Bonds3

About benzyl N-cyclohexyl-N'-methylcarbamimidothioate

benzyl N-cyclohexyl-N'-methylcarbamimidothioate (PubChem CID 546141) has the molecular formula C15H22N2S and a molecular weight of 262.42 g/mol. Its IUPAC name is benzyl N-cyclohexyl-N'-methylcarbamimidothioate.

Molecular Properties

Compound Namebenzyl N-cyclohexyl-N'-methylcarbamimidothioate
PubChem CID546141
Molecular FormulaC15H22N2S
Molecular Weight262.42 g/mol
Exact Mass262.15
IUPAC Namebenzyl N-cyclohexyl-N'-methylcarbamimidothioate
SMILESC/N=C(/NC1CCCCC1)SCc1ccccc1
InChIInChI=1S/C15H22N2S/c1-16-15(17-14-10-6-3-7-11-14)18-12-13-8-4-2-5-9-13/h2,4-5,8-9,14H,3,6-7,10-12H2,1H3,(H,16,17)
InChIKeyQETDXUXHVXRUTE-UHFFFAOYSA-N
XLogP3.83
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.42
LogP ≤ 53.83
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 benzyl N-cyclohexyl-N'-methylcarbamimidothioate?
The IUPAC name of benzyl N-cyclohexyl-N'-methylcarbamimidothioate (CID 546141) is benzyl N-cyclohexyl-N'-methylcarbamimidothioate.
What is the SMILES notation for benzyl N-cyclohexyl-N'-methylcarbamimidothioate?
The canonical SMILES for benzyl N-cyclohexyl-N'-methylcarbamimidothioate is C/N=C(/NC1CCCCC1)SCc1ccccc1.
What is the InChIKey of benzyl N-cyclohexyl-N'-methylcarbamimidothioate?
The InChIKey is QETDXUXHVXRUTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2S/c1-16-15(17-14-10-6-3-7-11-14)18-12-13-8-4-2-5-9-13/h2,4-5,8-9,14H,3,6-7,10-12H2,1H3,(H,16,17).
What are the key properties of benzyl N-cyclohexyl-N'-methylcarbamimidothioate?
benzyl N-cyclohexyl-N'-methylcarbamimidothioate has a molecular weight of 262.42 g/mol, XLogP of 3.83, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-cyclohexyl-N'-methylcarbamimidothioate is sourced from PubChem (CID 546141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).