2-[4-(4-isothiocyanatophenyl)piperazin-2-yl]ethanol

C13H17N3OS — CID 139993302

IUPAC2-[4-(4-isothiocyanatophenyl)piperazin-2-yl]ethanol
SMILESOCCC1CN(c2ccc(N=C=S)cc2)CCN1
InChIInChI=1S/C13H17N3OS/c17-8-5-12-9-16(7-6-14-12)13-3-1-11(2-4-13)15-10-18/h1-4,12,14,17H,5-9H2
InChIKeyQCTLPYWDPHHRRY-UHFFFAOYSA-N
MW263.37 g/mol
LogP1.58
Rot. Bonds4

About 2-[4-(4-isothiocyanatophenyl)piperazin-2-yl]ethanol

2-[4-(4-isothiocyanatophenyl)piperazin-2-yl]ethanol (PubChem CID 139993302) has the molecular formula C13H17N3OS and a molecular weight of 263.37 g/mol. Its IUPAC name is 2-[4-(4-isothiocyanatophenyl)piperazin-2-yl]ethanol.

Molecular Properties

Compound Name2-[4-(4-isothiocyanatophenyl)piperazin-2-yl]ethanol
PubChem CID139993302
Molecular FormulaC13H17N3OS
Molecular Weight263.37 g/mol
Exact Mass263.11
IUPAC Name2-[4-(4-isothiocyanatophenyl)piperazin-2-yl]ethanol
SMILESOCCC1CN(c2ccc(N=C=S)cc2)CCN1
InChIInChI=1S/C13H17N3OS/c17-8-5-12-9-16(7-6-14-12)13-3-1-11(2-4-13)15-10-18/h1-4,12,14,17H,5-9H2
InChIKeyQCTLPYWDPHHRRY-UHFFFAOYSA-N
XLogP1.58
TPSA47.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.37
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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 2-[4-(4-isothiocyanatophenyl)piperazin-2-yl]ethanol?
The IUPAC name of 2-[4-(4-isothiocyanatophenyl)piperazin-2-yl]ethanol (CID 139993302) is 2-[4-(4-isothiocyanatophenyl)piperazin-2-yl]ethanol.
What is the SMILES notation for 2-[4-(4-isothiocyanatophenyl)piperazin-2-yl]ethanol?
The canonical SMILES for 2-[4-(4-isothiocyanatophenyl)piperazin-2-yl]ethanol is OCCC1CN(c2ccc(N=C=S)cc2)CCN1.
What is the InChIKey of 2-[4-(4-isothiocyanatophenyl)piperazin-2-yl]ethanol?
The InChIKey is QCTLPYWDPHHRRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3OS/c17-8-5-12-9-16(7-6-14-12)13-3-1-11(2-4-13)15-10-18/h1-4,12,14,17H,5-9H2.
What are the key properties of 2-[4-(4-isothiocyanatophenyl)piperazin-2-yl]ethanol?
2-[4-(4-isothiocyanatophenyl)piperazin-2-yl]ethanol has a molecular weight of 263.37 g/mol, XLogP of 1.58, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-isothiocyanatophenyl)piperazin-2-yl]ethanol is sourced from PubChem (CID 139993302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).