1-(4-benzylpiperazin-1-yl)propane-2-thiol

C14H22N2S — CID 88685831

IUPAC1-(4-benzylpiperazin-1-yl)propane-2-thiol
SMILESCC(S)CN1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C14H22N2S/c1-13(17)11-15-7-9-16(10-8-15)12-14-5-3-2-4-6-14/h2-6,13,17H,7-12H2,1H3
InChIKeyUGMSIYLLPGUBKB-UHFFFAOYSA-N
MW250.41 g/mol
LogP2.12
Rot. Bonds4

About 1-(4-benzylpiperazin-1-yl)propane-2-thiol

1-(4-benzylpiperazin-1-yl)propane-2-thiol (PubChem CID 88685831) has the molecular formula C14H22N2S and a molecular weight of 250.41 g/mol. Its IUPAC name is 1-(4-benzylpiperazin-1-yl)propane-2-thiol.

Molecular Properties

Compound Name1-(4-benzylpiperazin-1-yl)propane-2-thiol
PubChem CID88685831
Molecular FormulaC14H22N2S
Molecular Weight250.41 g/mol
Exact Mass250.15
IUPAC Name1-(4-benzylpiperazin-1-yl)propane-2-thiol
SMILESCC(S)CN1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C14H22N2S/c1-13(17)11-15-7-9-16(10-8-15)12-14-5-3-2-4-6-14/h2-6,13,17H,7-12H2,1H3
InChIKeyUGMSIYLLPGUBKB-UHFFFAOYSA-N
XLogP2.12
TPSA6.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.41
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1,4,7,10-tetrabenzyl-1,4,7,10-tetrazacyclododecane
CID 160853215
1-(4-benzylpiperazin-1-yl)-3-methylbutan-2-amine
CID 43199540
2-[(4-benzylpiperazin-1-yl)methyl]-3-methylbutan-1-ol
CID 175551681
1-(4-benzylpiperazin-1-yl)butan-2-ol
CID 60885718
1-benzyl-4-sulfanylpiperazine;ethane
CID 171536201
1-(4-benzylpiperazin-1-yl)-2-phenylpropan-1-one
CID 71304914
dichlorocopper;1,4,7-tribenzyl-1,4,7-triazonane
CID 11307142
1-benzyl-4-[(2R)-butan-2-yl]piperazine
CID 2248321
1-(4-benzylpiperazin-1-yl)-3-chloropropan-2-ol
CID 11777838
1-benzyl-4-[(2R)-2-methoxy-2-phenylethyl]piperazine
CID 10448132
(2R)-1-(4-benzylpiperazin-1-yl)-3-propan-2-yloxypropan-2-ol
CID 889732
(1S)-2-(4-benzylpiperazin-1-yl)-1-phenylethanol;dihydrochloride
CID 69054522

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzylpiperazin-1-yl)propane-2-thiol?
The IUPAC name of 1-(4-benzylpiperazin-1-yl)propane-2-thiol (CID 88685831) is 1-(4-benzylpiperazin-1-yl)propane-2-thiol.
What is the SMILES notation for 1-(4-benzylpiperazin-1-yl)propane-2-thiol?
The canonical SMILES for 1-(4-benzylpiperazin-1-yl)propane-2-thiol is CC(S)CN1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 1-(4-benzylpiperazin-1-yl)propane-2-thiol?
The InChIKey is UGMSIYLLPGUBKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2S/c1-13(17)11-15-7-9-16(10-8-15)12-14-5-3-2-4-6-14/h2-6,13,17H,7-12H2,1H3.
What are the key properties of 1-(4-benzylpiperazin-1-yl)propane-2-thiol?
1-(4-benzylpiperazin-1-yl)propane-2-thiol has a molecular weight of 250.41 g/mol, XLogP of 2.12, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzylpiperazin-1-yl)propane-2-thiol is sourced from PubChem (CID 88685831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).