1-[4-(4-isothiocyanatophenyl)piperazin-1-yl]propan-1-ol

C14H19N3OS — CID 142154004

IUPAC1-[4-(4-isothiocyanatophenyl)piperazin-1-yl]propan-1-ol
SMILESCCC(O)N1CCN(c2ccc(N=C=S)cc2)CC1
InChIInChI=1S/C14H19N3OS/c1-2-14(18)17-9-7-16(8-10-17)13-5-3-12(4-6-13)15-11-19/h3-6,14,18H,2,7-10H2,1H3
InChIKeyFOXWAMBHPHHJMO-UHFFFAOYSA-N
MW277.39 g/mol
LogP2.27
Rot. Bonds4

About 1-[4-(4-isothiocyanatophenyl)piperazin-1-yl]propan-1-ol

1-[4-(4-isothiocyanatophenyl)piperazin-1-yl]propan-1-ol (PubChem CID 142154004) has the molecular formula C14H19N3OS and a molecular weight of 277.39 g/mol. Its IUPAC name is 1-[4-(4-isothiocyanatophenyl)piperazin-1-yl]propan-1-ol.

Molecular Properties

Compound Name1-[4-(4-isothiocyanatophenyl)piperazin-1-yl]propan-1-ol
PubChem CID142154004
Molecular FormulaC14H19N3OS
Molecular Weight277.39 g/mol
Exact Mass277.12
IUPAC Name1-[4-(4-isothiocyanatophenyl)piperazin-1-yl]propan-1-ol
SMILESCCC(O)N1CCN(c2ccc(N=C=S)cc2)CC1
InChIInChI=1S/C14H19N3OS/c1-2-14(18)17-9-7-16(8-10-17)13-5-3-12(4-6-13)15-11-19/h3-6,14,18H,2,7-10H2,1H3
InChIKeyFOXWAMBHPHHJMO-UHFFFAOYSA-N
XLogP2.27
TPSA39.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.39
LogP ≤ 52.27
H-Bond Donors ≤ 51
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 1-[4-(4-isothiocyanatophenyl)piperazin-1-yl]propan-1-ol?
The IUPAC name of 1-[4-(4-isothiocyanatophenyl)piperazin-1-yl]propan-1-ol (CID 142154004) is 1-[4-(4-isothiocyanatophenyl)piperazin-1-yl]propan-1-ol.
What is the SMILES notation for 1-[4-(4-isothiocyanatophenyl)piperazin-1-yl]propan-1-ol?
The canonical SMILES for 1-[4-(4-isothiocyanatophenyl)piperazin-1-yl]propan-1-ol is CCC(O)N1CCN(c2ccc(N=C=S)cc2)CC1.
What is the InChIKey of 1-[4-(4-isothiocyanatophenyl)piperazin-1-yl]propan-1-ol?
The InChIKey is FOXWAMBHPHHJMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3OS/c1-2-14(18)17-9-7-16(8-10-17)13-5-3-12(4-6-13)15-11-19/h3-6,14,18H,2,7-10H2,1H3.
What are the key properties of 1-[4-(4-isothiocyanatophenyl)piperazin-1-yl]propan-1-ol?
1-[4-(4-isothiocyanatophenyl)piperazin-1-yl]propan-1-ol has a molecular weight of 277.39 g/mol, XLogP of 2.27, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-isothiocyanatophenyl)piperazin-1-yl]propan-1-ol is sourced from PubChem (CID 142154004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).