propyl N-benzylethanimidothioate

C12H17NS — CID 118312662

IUPACpropyl N-benzylethanimidothioate
SMILESCCCS/C(C)=N/Cc1ccccc1
InChIInChI=1S/C12H17NS/c1-3-9-14-11(2)13-10-12-7-5-4-6-8-12/h4-8H,3,9-10H2,1-2H3/b13-11+
InChIKeyMUYUCRVMUFBXGU-ACCUITESSA-N
MW207.34 g/mol
LogP3.75
Rot. Bonds4

About propyl N-benzylethanimidothioate

propyl N-benzylethanimidothioate (PubChem CID 118312662) has the molecular formula C12H17NS and a molecular weight of 207.34 g/mol. Its IUPAC name is propyl N-benzylethanimidothioate.

Molecular Properties

Compound Namepropyl N-benzylethanimidothioate
PubChem CID118312662
Molecular FormulaC12H17NS
Molecular Weight207.34 g/mol
Exact Mass207.11
IUPAC Namepropyl N-benzylethanimidothioate
SMILESCCCS/C(C)=N/Cc1ccccc1
InChIInChI=1S/C12H17NS/c1-3-9-14-11(2)13-10-12-7-5-4-6-8-12/h4-8H,3,9-10H2,1-2H3/b13-11+
InChIKeyMUYUCRVMUFBXGU-ACCUITESSA-N
XLogP3.75
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.34
LogP ≤ 53.75
H-Bond Donors ≤ 50
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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Related Compounds

CID 13440858
CID 13440858
N-benzyl-1-[5-(N-benzyl-C-methylcarbonimidoyl)furan-2-yl]ethanimine
CID 20701710
N'-benzylpropanimidamide
CID 45122449
N'-benzyl-N,N-dimethylethanimidamide
CID 525276
N-benzyl-1-phenylpentan-1-imine
CID 20688068
N-benzyl-2,4-dimethylpentan-3-imine
CID 15160187
3-benzyliminobutanoic acid
CID 23175618
N-(N-acetyl-N'-benzylcarbamimidoyl)acetamide
CID 121007598
propyl N-benzyl-N-methyl-N'-(methylideneamino)carbamimidothioate
CID 142573388
2-benzyl-1-butan-2-yl-1-methylguanidine
CID 130159853
2-benzyl-1-propoxyguanidine
CID 130609795
N-benzyl-3-methoxy-3-methylbutan-2-imine
CID 163320945

Frequently Asked Questions

What is the IUPAC name of propyl N-benzylethanimidothioate?
The IUPAC name of propyl N-benzylethanimidothioate (CID 118312662) is propyl N-benzylethanimidothioate.
What is the SMILES notation for propyl N-benzylethanimidothioate?
The canonical SMILES for propyl N-benzylethanimidothioate is CCCS/C(C)=N/Cc1ccccc1.
What is the InChIKey of propyl N-benzylethanimidothioate?
The InChIKey is MUYUCRVMUFBXGU-ACCUITESSA-N. The full InChI is InChI=1S/C12H17NS/c1-3-9-14-11(2)13-10-12-7-5-4-6-8-12/h4-8H,3,9-10H2,1-2H3/b13-11+.
What are the key properties of propyl N-benzylethanimidothioate?
propyl N-benzylethanimidothioate has a molecular weight of 207.34 g/mol, XLogP of 3.75, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for propyl N-benzylethanimidothioate is sourced from PubChem (CID 118312662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).