propyl N'-[(4-chlorophenyl)methyl]-N-cyclohexylcarbamimidothioate

C17H25ClN2S — CID 10743562

IUPACpropyl N'-[(4-chlorophenyl)methyl]-N-cyclohexylcarbamimidothioate
SMILESCCCS/C(=N\Cc1ccc(Cl)cc1)NC1CCCCC1
InChIInChI=1S/C17H25ClN2S/c1-2-12-21-17(20-16-6-4-3-5-7-16)19-13-14-8-10-15(18)11-9-14/h8-11,16H,2-7,12-13H2,1H3,(H,19,20)
InChIKeyHJNKQAOONGVANV-UHFFFAOYSA-N
MW324.92 g/mol
LogP5.26
Rot. Bonds5

About propyl N'-[(4-chlorophenyl)methyl]-N-cyclohexylcarbamimidothioate

propyl N'-[(4-chlorophenyl)methyl]-N-cyclohexylcarbamimidothioate (PubChem CID 10743562) has the molecular formula C17H25ClN2S and a molecular weight of 324.92 g/mol. Its IUPAC name is propyl N'-[(4-chlorophenyl)methyl]-N-cyclohexylcarbamimidothioate.

Molecular Properties

Compound Namepropyl N'-[(4-chlorophenyl)methyl]-N-cyclohexylcarbamimidothioate
PubChem CID10743562
Molecular FormulaC17H25ClN2S
Molecular Weight324.92 g/mol
Exact Mass324.14
IUPAC Namepropyl N'-[(4-chlorophenyl)methyl]-N-cyclohexylcarbamimidothioate
SMILESCCCS/C(=N\Cc1ccc(Cl)cc1)NC1CCCCC1
InChIInChI=1S/C17H25ClN2S/c1-2-12-21-17(20-16-6-4-3-5-7-16)19-13-14-8-10-15(18)11-9-14/h8-11,16H,2-7,12-13H2,1H3,(H,19,20)
InChIKeyHJNKQAOONGVANV-UHFFFAOYSA-N
XLogP5.26
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.92
LogP ≤ 55.26
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 propyl N'-[(4-chlorophenyl)methyl]-N-cyclohexylcarbamimidothioate?
The IUPAC name of propyl N'-[(4-chlorophenyl)methyl]-N-cyclohexylcarbamimidothioate (CID 10743562) is propyl N'-[(4-chlorophenyl)methyl]-N-cyclohexylcarbamimidothioate.
What is the SMILES notation for propyl N'-[(4-chlorophenyl)methyl]-N-cyclohexylcarbamimidothioate?
The canonical SMILES for propyl N'-[(4-chlorophenyl)methyl]-N-cyclohexylcarbamimidothioate is CCCS/C(=N\Cc1ccc(Cl)cc1)NC1CCCCC1.
What is the InChIKey of propyl N'-[(4-chlorophenyl)methyl]-N-cyclohexylcarbamimidothioate?
The InChIKey is HJNKQAOONGVANV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25ClN2S/c1-2-12-21-17(20-16-6-4-3-5-7-16)19-13-14-8-10-15(18)11-9-14/h8-11,16H,2-7,12-13H2,1H3,(H,19,20).
What are the key properties of propyl N'-[(4-chlorophenyl)methyl]-N-cyclohexylcarbamimidothioate?
propyl N'-[(4-chlorophenyl)methyl]-N-cyclohexylcarbamimidothioate has a molecular weight of 324.92 g/mol, XLogP of 5.26, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for propyl N'-[(4-chlorophenyl)methyl]-N-cyclohexylcarbamimidothioate is sourced from PubChem (CID 10743562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).