4-(diethylamino)butyl thiocyanate;hydrochloride

C9H19ClN2S — CID 45263076

IUPAC4-(diethylamino)butyl thiocyanate;hydrochloride
SMILESCCN(CC)CCCCSC#N.Cl
InChIInChI=1S/C9H18N2S.ClH/c1-3-11(4-2)7-5-6-8-12-9-10;/h3-8H2,1-2H3;1H
InChIKeyFMPGTAMKTGKGHE-UHFFFAOYSA-N
MW222.78 g/mol
LogP2.74
Rot. Bonds7

About 4-(diethylamino)butyl thiocyanate;hydrochloride

4-(diethylamino)butyl thiocyanate;hydrochloride (PubChem CID 45263076) has the molecular formula C9H19ClN2S and a molecular weight of 222.78 g/mol. Its IUPAC name is 4-(diethylamino)butyl thiocyanate;hydrochloride.

Molecular Properties

Compound Name4-(diethylamino)butyl thiocyanate;hydrochloride
PubChem CID45263076
Molecular FormulaC9H19ClN2S
Molecular Weight222.78 g/mol
Exact Mass222.10
IUPAC Name4-(diethylamino)butyl thiocyanate;hydrochloride
SMILESCCN(CC)CCCCSC#N.Cl
InChIInChI=1S/C9H18N2S.ClH/c1-3-11(4-2)7-5-6-8-12-9-10;/h3-8H2,1-2H3;1H
InChIKeyFMPGTAMKTGKGHE-UHFFFAOYSA-N
XLogP2.74
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.78
LogP ≤ 52.74
H-Bond Donors ≤ 50
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'}

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Frequently Asked Questions

What is the IUPAC name of 4-(diethylamino)butyl thiocyanate;hydrochloride?
The IUPAC name of 4-(diethylamino)butyl thiocyanate;hydrochloride (CID 45263076) is 4-(diethylamino)butyl thiocyanate;hydrochloride.
What is the SMILES notation for 4-(diethylamino)butyl thiocyanate;hydrochloride?
The canonical SMILES for 4-(diethylamino)butyl thiocyanate;hydrochloride is CCN(CC)CCCCSC#N.Cl.
What is the InChIKey of 4-(diethylamino)butyl thiocyanate;hydrochloride?
The InChIKey is FMPGTAMKTGKGHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2S.ClH/c1-3-11(4-2)7-5-6-8-12-9-10;/h3-8H2,1-2H3;1H.
What are the key properties of 4-(diethylamino)butyl thiocyanate;hydrochloride?
4-(diethylamino)butyl thiocyanate;hydrochloride has a molecular weight of 222.78 g/mol, XLogP of 2.74, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(diethylamino)butyl thiocyanate;hydrochloride is sourced from PubChem (CID 45263076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).