ethyl N'-hexylcarbamimidothioate

C9H20N2S — CID 154136436

IUPACethyl N'-hexylcarbamimidothioate
SMILESCCCCCC/N=C(/N)SCC
InChIInChI=1S/C9H20N2S/c1-3-5-6-7-8-11-9(10)12-4-2/h3-8H2,1-2H3,(H2,10,11)
InChIKeyJSFNPHLQXIJEMW-UHFFFAOYSA-N
MW188.34 g/mol
LogP2.63
Rot. Bonds6

About ethyl N'-hexylcarbamimidothioate

ethyl N'-hexylcarbamimidothioate (PubChem CID 154136436) has the molecular formula C9H20N2S and a molecular weight of 188.34 g/mol. Its IUPAC name is ethyl N'-hexylcarbamimidothioate.

Molecular Properties

Compound Nameethyl N'-hexylcarbamimidothioate
PubChem CID154136436
Molecular FormulaC9H20N2S
Molecular Weight188.34 g/mol
Exact Mass188.13
IUPAC Nameethyl N'-hexylcarbamimidothioate
SMILESCCCCCC/N=C(/N)SCC
InChIInChI=1S/C9H20N2S/c1-3-5-6-7-8-11-9(10)12-4-2/h3-8H2,1-2H3,(H2,10,11)
InChIKeyJSFNPHLQXIJEMW-UHFFFAOYSA-N
XLogP2.63
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.34
LogP ≤ 52.63
H-Bond Donors ≤ 51
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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Related Compounds

methyl N'-hexylcarbamimidothioate
CID 157360407
N'-hexylpropanimidamide
CID 62048653
N'-dodecyl-2-hydroxyethanimidamide
CID 90353251
1-[N'-[8-[[amino-[(N'-hexylcarbamimidoyl)amino]methylidene]amino]octyl]carbamimidoyl]-2-hexylguanidine
CID 90672033
1-[N'-[4-[[amino-[(N'-nonylcarbamimidoyl)amino]methylidene]amino]butyl]carbamimidoyl]-2-nonylguanidine
CID 90672025
N'-pentylpropanimidamide
CID 62047571
2-amino-5-[[amino(ethylsulfanyl)methylidene]amino]pentanoic acid
CID 22507208
oxalic acid;2-tetradecylguanidine
CID 88685065
1-ethyl-2-nonylguanidine
CID 111034740
1-(diaminomethylidene)-2-heptylguanidine;hydrochloride
CID 71332603
2-[(5S)-5-butyldodecyl]guanidine
CID 155411805
2-nonyl-1-propan-2-ylguanidine
CID 111034727

Frequently Asked Questions

What is the IUPAC name of ethyl N'-hexylcarbamimidothioate?
The IUPAC name of ethyl N'-hexylcarbamimidothioate (CID 154136436) is ethyl N'-hexylcarbamimidothioate.
What is the SMILES notation for ethyl N'-hexylcarbamimidothioate?
The canonical SMILES for ethyl N'-hexylcarbamimidothioate is CCCCCC/N=C(/N)SCC.
What is the InChIKey of ethyl N'-hexylcarbamimidothioate?
The InChIKey is JSFNPHLQXIJEMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20N2S/c1-3-5-6-7-8-11-9(10)12-4-2/h3-8H2,1-2H3,(H2,10,11).
What are the key properties of ethyl N'-hexylcarbamimidothioate?
ethyl N'-hexylcarbamimidothioate has a molecular weight of 188.34 g/mol, XLogP of 2.63, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N'-hexylcarbamimidothioate is sourced from PubChem (CID 154136436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).