benzyl N-butylmethanimidothioate

C12H17NS — CID 121007245

IUPACbenzyl N-butylmethanimidothioate
SMILESCCCC/N=C/SCc1ccccc1
InChIInChI=1S/C12H17NS/c1-2-3-9-13-11-14-10-12-7-5-4-6-8-12/h4-8,11H,2-3,9-10H2,1H3/b13-11+
InChIKeyNYWXOXFBMXEFAX-ACCUITESSA-N
MW207.34 g/mol
LogP3.75
Rot. Bonds6

About benzyl N-butylmethanimidothioate

benzyl N-butylmethanimidothioate (PubChem CID 121007245) has the molecular formula C12H17NS and a molecular weight of 207.34 g/mol. Its IUPAC name is benzyl N-butylmethanimidothioate.

Molecular Properties

Compound Namebenzyl N-butylmethanimidothioate
PubChem CID121007245
Molecular FormulaC12H17NS
Molecular Weight207.34 g/mol
Exact Mass207.11
IUPAC Namebenzyl N-butylmethanimidothioate
SMILESCCCC/N=C/SCc1ccccc1
InChIInChI=1S/C12H17NS/c1-2-3-9-13-11-14-10-12-7-5-4-6-8-12/h4-8,11H,2-3,9-10H2,1H3/b13-11+
InChIKeyNYWXOXFBMXEFAX-ACCUITESSA-N
XLogP3.75
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-butylmethanimidothioate?
The IUPAC name of benzyl N-butylmethanimidothioate (CID 121007245) is benzyl N-butylmethanimidothioate.
What is the SMILES notation for benzyl N-butylmethanimidothioate?
The canonical SMILES for benzyl N-butylmethanimidothioate is CCCC/N=C/SCc1ccccc1.
What is the InChIKey of benzyl N-butylmethanimidothioate?
The InChIKey is NYWXOXFBMXEFAX-ACCUITESSA-N. The full InChI is InChI=1S/C12H17NS/c1-2-3-9-13-11-14-10-12-7-5-4-6-8-12/h4-8,11H,2-3,9-10H2,1H3/b13-11+.
What are the key properties of benzyl N-butylmethanimidothioate?
benzyl N-butylmethanimidothioate has a molecular weight of 207.34 g/mol, XLogP of 3.75, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-butylmethanimidothioate is sourced from PubChem (CID 121007245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).