1-aminohexyl thiocyanate

C7H14N2S — CID 57473016

IUPAC1-aminohexyl thiocyanate
SMILESCCCCCC(N)SC#N
InChIInChI=1S/C7H14N2S/c1-2-3-4-5-7(9)10-6-8/h7H,2-5,9H2,1H3
InChIKeyMNRKZPZGSCMAQQ-UHFFFAOYSA-N
MW158.27 g/mol
LogP2.07
Rot. Bonds5

About 1-aminohexyl thiocyanate

1-aminohexyl thiocyanate (PubChem CID 57473016) has the molecular formula C7H14N2S and a molecular weight of 158.27 g/mol. Its IUPAC name is 1-aminohexyl thiocyanate.

Molecular Properties

Compound Name1-aminohexyl thiocyanate
PubChem CID57473016
Molecular FormulaC7H14N2S
Molecular Weight158.27 g/mol
Exact Mass158.09
IUPAC Name1-aminohexyl thiocyanate
SMILESCCCCCC(N)SC#N
InChIInChI=1S/C7H14N2S/c1-2-3-4-5-7(9)10-6-8/h7H,2-5,9H2,1H3
InChIKeyMNRKZPZGSCMAQQ-UHFFFAOYSA-N
XLogP2.07
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.27
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

pentacosan-7-amine
CID 88938409
nonapentacontan-30-amine
CID 118952570
2-octyldodecanenitrile
CID 87721815
2-octadecylicosanenitrile
CID 89491101
hexadecane-6,7-diamine
CID 57245820
hexane-1,1-diamine;hydrobromide
CID 141245501
henicosane-8,14-diamine;dihydrochloride
CID 170909168
tritriacontane-16,17-diamine
CID 57106039
hexatriacontane-18,19-diamine
CID 57054547
hexacosane-1,1-diamine
CID 137375175
hexatriacontane-1,1-diamine
CID 21495844
octadecan-9-amine;hydrochloride
CID 19002510

Frequently Asked Questions

What is the IUPAC name of 1-aminohexyl thiocyanate?
The IUPAC name of 1-aminohexyl thiocyanate (CID 57473016) is 1-aminohexyl thiocyanate.
What is the SMILES notation for 1-aminohexyl thiocyanate?
The canonical SMILES for 1-aminohexyl thiocyanate is CCCCCC(N)SC#N.
What is the InChIKey of 1-aminohexyl thiocyanate?
The InChIKey is MNRKZPZGSCMAQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14N2S/c1-2-3-4-5-7(9)10-6-8/h7H,2-5,9H2,1H3.
What are the key properties of 1-aminohexyl thiocyanate?
1-aminohexyl thiocyanate has a molecular weight of 158.27 g/mol, XLogP of 2.07, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-aminohexyl thiocyanate is sourced from PubChem (CID 57473016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).