3-[4-(4-isothiocyanatophenyl)piperazin-1-yl]propan-1-ol;methane

C15H23N3OS — CID 161020265

IUPAC3-[4-(4-isothiocyanatophenyl)piperazin-1-yl]propan-1-ol;methane
SMILESC.OCCCN1CCN(c2ccc(N=C=S)cc2)CC1
InChIInChI=1S/C14H19N3OS.CH4/c18-11-1-6-16-7-9-17(10-8-16)14-4-2-13(3-5-14)15-12-19;/h2-5,18H,1,6-11H2;1H4
InChIKeyTYGRUPYALGKCKZ-UHFFFAOYSA-N
MW293.44 g/mol
LogP2.56
Rot. Bonds5

About 3-[4-(4-isothiocyanatophenyl)piperazin-1-yl]propan-1-ol;methane

3-[4-(4-isothiocyanatophenyl)piperazin-1-yl]propan-1-ol;methane (PubChem CID 161020265) has the molecular formula C15H23N3OS and a molecular weight of 293.44 g/mol. Its IUPAC name is 3-[4-(4-isothiocyanatophenyl)piperazin-1-yl]propan-1-ol;methane.

Molecular Properties

Compound Name3-[4-(4-isothiocyanatophenyl)piperazin-1-yl]propan-1-ol;methane
PubChem CID161020265
Molecular FormulaC15H23N3OS
Molecular Weight293.44 g/mol
Exact Mass293.16
IUPAC Name3-[4-(4-isothiocyanatophenyl)piperazin-1-yl]propan-1-ol;methane
SMILESC.OCCCN1CCN(c2ccc(N=C=S)cc2)CC1
InChIInChI=1S/C14H19N3OS.CH4/c18-11-1-6-16-7-9-17(10-8-16)14-4-2-13(3-5-14)15-12-19;/h2-5,18H,1,6-11H2;1H4
InChIKeyTYGRUPYALGKCKZ-UHFFFAOYSA-N
XLogP2.56
TPSA39.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.44
LogP ≤ 52.56
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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Related Compounds

1-[4-(4-isothiocyanatophenyl)piperazin-1-yl]propan-1-ol
CID 142154004
2-[4-(4-nitrosophenyl)piperazin-1-yl]ethanol;dihydrochloride
CID 19099001
4-[4-(4-hydroxybutyl)piperazin-1-yl]benzenesulfonic acid
CID 91297710
2-[4-(4-isothiocyanatophenyl)piperazin-2-yl]ethanol
CID 139993302
[4-[4-(3-hydroxypropyl)piperazin-1-yl]anilino]methanesulfonic acid
CID 175239692
2-[4-(4-bromophenyl)piperazin-1-yl]ethanol
CID 82124353
3-[4-[4-[3-(4-butoxyphenyl)imidazolidin-1-yl]cyclohexyl]piperazin-1-yl]propan-1-ol
CID 143081422
6-[4-(6-amino-3-pyridinyl)piperazin-1-yl]hexan-1-ol
CID 107704033
3-[4-(4-pyrrolidin-1-ylphenyl)piperazin-1-yl]propan-1-amine
CID 82346723
4-(4-hexylpiperazin-1-yl)benzoic acid
CID 167523734
3-[4-(2,5-dimethylphenyl)piperazin-1-yl]propan-1-ol
CID 15572518
4-[4-(2-hydroxyethyl)piperazin-1-yl]benzenesulfonic acid
CID 22147110

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-isothiocyanatophenyl)piperazin-1-yl]propan-1-ol;methane?
The IUPAC name of 3-[4-(4-isothiocyanatophenyl)piperazin-1-yl]propan-1-ol;methane (CID 161020265) is 3-[4-(4-isothiocyanatophenyl)piperazin-1-yl]propan-1-ol;methane.
What is the SMILES notation for 3-[4-(4-isothiocyanatophenyl)piperazin-1-yl]propan-1-ol;methane?
The canonical SMILES for 3-[4-(4-isothiocyanatophenyl)piperazin-1-yl]propan-1-ol;methane is C.OCCCN1CCN(c2ccc(N=C=S)cc2)CC1.
What is the InChIKey of 3-[4-(4-isothiocyanatophenyl)piperazin-1-yl]propan-1-ol;methane?
The InChIKey is TYGRUPYALGKCKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3OS.CH4/c18-11-1-6-16-7-9-17(10-8-16)14-4-2-13(3-5-14)15-12-19;/h2-5,18H,1,6-11H2;1H4.
What are the key properties of 3-[4-(4-isothiocyanatophenyl)piperazin-1-yl]propan-1-ol;methane?
3-[4-(4-isothiocyanatophenyl)piperazin-1-yl]propan-1-ol;methane has a molecular weight of 293.44 g/mol, XLogP of 2.56, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-isothiocyanatophenyl)piperazin-1-yl]propan-1-ol;methane is sourced from PubChem (CID 161020265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).