2-(diethylamino)ethyl 4-isothiocyanatobenzoate;hydrochloride

C14H19ClN2O2S — CID 54603044

IUPAC2-(diethylamino)ethyl 4-isothiocyanatobenzoate;hydrochloride
SMILESCCN(CC)CCOC(=O)c1ccc(N=C=S)cc1.Cl
InChIInChI=1S/C14H18N2O2S.ClH/c1-3-16(4-2)9-10-18-14(17)12-5-7-13(8-6-12)15-11-19;/h5-8H,3-4,9-10H2,1-2H3;1H
InChIKeyOJYFZPRUORQVGS-UHFFFAOYSA-N
MW314.84 g/mol
LogP3.34
Rot. Bonds7

About 2-(diethylamino)ethyl 4-isothiocyanatobenzoate;hydrochloride

2-(diethylamino)ethyl 4-isothiocyanatobenzoate;hydrochloride (PubChem CID 54603044) has the molecular formula C14H19ClN2O2S and a molecular weight of 314.84 g/mol. Its IUPAC name is 2-(diethylamino)ethyl 4-isothiocyanatobenzoate;hydrochloride.

Molecular Properties

Compound Name2-(diethylamino)ethyl 4-isothiocyanatobenzoate;hydrochloride
PubChem CID54603044
Molecular FormulaC14H19ClN2O2S
Molecular Weight314.84 g/mol
Exact Mass314.09
IUPAC Name2-(diethylamino)ethyl 4-isothiocyanatobenzoate;hydrochloride
SMILESCCN(CC)CCOC(=O)c1ccc(N=C=S)cc1.Cl
InChIInChI=1S/C14H18N2O2S.ClH/c1-3-16(4-2)9-10-18-14(17)12-5-7-13(8-6-12)15-11-19;/h5-8H,3-4,9-10H2,1-2H3;1H
InChIKeyOJYFZPRUORQVGS-UHFFFAOYSA-N
XLogP3.34
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.84
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-(diethylamino)ethyl 4-aminobenzoate;hectahydrochloride
CID 173229201
2-(diethylamino)ethyl 4-tert-butylbenzoate;hydrochloride
CID 2929493
azane;2-(diethylamino)ethyl 4-aminobenzoate;platinum(2+);dichloride;hydrochloride
CID 3073386
[4-[2-(diethylamino)ethoxycarbonyl]phenyl]azanium chloride
CID 43833393
2-[2-[2-[2-(diethylamino)ethoxy]ethoxy]ethoxy]ethyl 4-aminobenzoate;hydrochloride
CID 131884291
azane;2-(diethylamino)ethyl 4-aminobenzoate;platinum(2+);dichloride
CID 11756955
2-(diethylamino)ethyl 4-[3-[4-[2-(diethylamino)ethoxycarbonyl]phenyl]propyl]benzoate
CID 24835252
2-(diethylamino)ethyl 4-nitrobenzoate;hydrochloride
CID 12718038
2-(diethylamino)ethyl 4-aminobenzoate tetrafluoroborate
CID 138319577
2-(diethylamino)ethyl 4-aminobenzoate azide
CID 20841990
2-(diethylamino)ethyl 4-(2-methylpropoxy)benzoate
CID 27483
2-(diethylamino)ethyl 4-[[3-[4-[2-(diethylamino)ethoxycarbonyl]anilino]-3-oxopropanoyl]amino]benzoate
CID 26846

Frequently Asked Questions

What is the IUPAC name of 2-(diethylamino)ethyl 4-isothiocyanatobenzoate;hydrochloride?
The IUPAC name of 2-(diethylamino)ethyl 4-isothiocyanatobenzoate;hydrochloride (CID 54603044) is 2-(diethylamino)ethyl 4-isothiocyanatobenzoate;hydrochloride.
What is the SMILES notation for 2-(diethylamino)ethyl 4-isothiocyanatobenzoate;hydrochloride?
The canonical SMILES for 2-(diethylamino)ethyl 4-isothiocyanatobenzoate;hydrochloride is CCN(CC)CCOC(=O)c1ccc(N=C=S)cc1.Cl.
What is the InChIKey of 2-(diethylamino)ethyl 4-isothiocyanatobenzoate;hydrochloride?
The InChIKey is OJYFZPRUORQVGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2S.ClH/c1-3-16(4-2)9-10-18-14(17)12-5-7-13(8-6-12)15-11-19;/h5-8H,3-4,9-10H2,1-2H3;1H.
What are the key properties of 2-(diethylamino)ethyl 4-isothiocyanatobenzoate;hydrochloride?
2-(diethylamino)ethyl 4-isothiocyanatobenzoate;hydrochloride has a molecular weight of 314.84 g/mol, XLogP of 3.34, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diethylamino)ethyl 4-isothiocyanatobenzoate;hydrochloride is sourced from PubChem (CID 54603044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).