1-Ethyl-4-[(4-isothiocyanatophenyl)methyl]piperazine

C14H19N3S — CID 22040836

IUPAC1-ethyl-4-[(4-isothiocyanatophenyl)methyl]piperazine
SMILESCCN1CCN(CC1)CC2=CC=C(C=C2)N=C=S
InChIInChI=1S/C14H19N3S/c1-2-16-7-9-17(10-8-16)11-13-3-5-14(6-4-13)15-12-18/h3-6H,2,7-11H2,1H3
InChIKeyHJNRNHUZHQKLDY-UHFFFAOYSA-N
MW261.39 g/mol
LogP3.30
Rot. Bonds4

About 1-Ethyl-4-[(4-isothiocyanatophenyl)methyl]piperazine

1-Ethyl-4-[(4-isothiocyanatophenyl)methyl]piperazine (PubChem CID 22040836) has the molecular formula C14H19N3S and a molecular weight of 261.39 g/mol. Its IUPAC name is 1-ethyl-4-[(4-isothiocyanatophenyl)methyl]piperazine.

Molecular Properties

Compound Name1-Ethyl-4-[(4-isothiocyanatophenyl)methyl]piperazine
PubChem CID22040836
Molecular FormulaC14H19N3S
Molecular Weight261.39 g/mol
Exact Mass261.13
IUPAC Name1-ethyl-4-[(4-isothiocyanatophenyl)methyl]piperazine
SMILESCCN1CCN(CC1)CC2=CC=C(C=C2)N=C=S
InChIInChI=1S/C14H19N3S/c1-2-16-7-9-17(10-8-16)11-13-3-5-14(6-4-13)15-12-18/h3-6H,2,7-11H2,1H3
InChIKeyHJNRNHUZHQKLDY-UHFFFAOYSA-N
XLogP3.30
TPSA50.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity285

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.39
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-Ethyl-4-[(4-isothiocyanatophenyl)methyl]piperazine?
The IUPAC name of 1-Ethyl-4-[(4-isothiocyanatophenyl)methyl]piperazine (CID 22040836) is 1-ethyl-4-[(4-isothiocyanatophenyl)methyl]piperazine.
What is the SMILES notation for 1-Ethyl-4-[(4-isothiocyanatophenyl)methyl]piperazine?
The canonical SMILES for 1-Ethyl-4-[(4-isothiocyanatophenyl)methyl]piperazine is CCN1CCN(CC1)CC2=CC=C(C=C2)N=C=S.
What is the InChIKey of 1-Ethyl-4-[(4-isothiocyanatophenyl)methyl]piperazine?
The InChIKey is HJNRNHUZHQKLDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3S/c1-2-16-7-9-17(10-8-16)11-13-3-5-14(6-4-13)15-12-18/h3-6H,2,7-11H2,1H3.
What are the key properties of 1-Ethyl-4-[(4-isothiocyanatophenyl)methyl]piperazine?
1-Ethyl-4-[(4-isothiocyanatophenyl)methyl]piperazine has a molecular weight of 261.39 g/mol, XLogP of 3.30, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-Ethyl-4-[(4-isothiocyanatophenyl)methyl]piperazine is sourced from PubChem (CID 22040836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).