methyl N'-hexylcarbamimidothioate

C8H18N2S — CID 157360407

IUPACmethyl N'-hexylcarbamimidothioate
SMILESCCCCCC/N=C(/N)SC
InChIInChI=1S/C8H18N2S/c1-3-4-5-6-7-10-8(9)11-2/h3-7H2,1-2H3,(H2,9,10)
InChIKeyYCLQBXLJRPOSKY-UHFFFAOYSA-N
MW174.31 g/mol
LogP2.24
Rot. Bonds5

About methyl N'-hexylcarbamimidothioate

methyl N'-hexylcarbamimidothioate (PubChem CID 157360407) has the molecular formula C8H18N2S and a molecular weight of 174.31 g/mol. Its IUPAC name is methyl N'-hexylcarbamimidothioate.

Molecular Properties

Compound Namemethyl N'-hexylcarbamimidothioate
PubChem CID157360407
Molecular FormulaC8H18N2S
Molecular Weight174.31 g/mol
Exact Mass174.12
IUPAC Namemethyl N'-hexylcarbamimidothioate
SMILESCCCCCC/N=C(/N)SC
InChIInChI=1S/C8H18N2S/c1-3-4-5-6-7-10-8(9)11-2/h3-7H2,1-2H3,(H2,9,10)
InChIKeyYCLQBXLJRPOSKY-UHFFFAOYSA-N
XLogP2.24
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.31
LogP ≤ 52.24
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

ethyl N'-hexylcarbamimidothioate
CID 154136436
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-hexyl-1-(2-methylsulfanylethyl)guanidine
CID 111030352
oxalic acid;2-tetradecylguanidine
CID 88685065
1-ethyl-2-nonylguanidine
CID 111034740
1-(diaminomethylidene)-2-heptylguanidine;hydrochloride
CID 71332603
2-(6-oxohenicosyl)guanidine
CID 163454706
methyl N,N'-dipentylcarbamimidothioate
CID 88829700

Frequently Asked Questions

What is the IUPAC name of methyl N'-hexylcarbamimidothioate?
The IUPAC name of methyl N'-hexylcarbamimidothioate (CID 157360407) is methyl N'-hexylcarbamimidothioate.
What is the SMILES notation for methyl N'-hexylcarbamimidothioate?
The canonical SMILES for methyl N'-hexylcarbamimidothioate is CCCCCC/N=C(/N)SC.
What is the InChIKey of methyl N'-hexylcarbamimidothioate?
The InChIKey is YCLQBXLJRPOSKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18N2S/c1-3-4-5-6-7-10-8(9)11-2/h3-7H2,1-2H3,(H2,9,10).
What are the key properties of methyl N'-hexylcarbamimidothioate?
methyl N'-hexylcarbamimidothioate has a molecular weight of 174.31 g/mol, XLogP of 2.24, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N'-hexylcarbamimidothioate is sourced from PubChem (CID 157360407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).