1-(4-amino-2-methylphenyl)sulfanyl-3-piperazin-1-ylpropan-2-ol

C14H23N3OS — CID 65449469

IUPAC1-(4-amino-2-methylphenyl)sulfanyl-3-piperazin-1-ylpropan-2-ol
SMILESCc1cc(N)ccc1SCC(O)CN1CCNCC1
InChIInChI=1S/C14H23N3OS/c1-11-8-12(15)2-3-14(11)19-10-13(18)9-17-6-4-16-5-7-17/h2-3,8,13,16,18H,4-7,9-10,15H2,1H3
InChIKeyGUJRJXZQXSYQNR-UHFFFAOYSA-N
MW281.43 g/mol
LogP0.94
Rot. Bonds5

About 1-(4-amino-2-methylphenyl)sulfanyl-3-piperazin-1-ylpropan-2-ol

1-(4-amino-2-methylphenyl)sulfanyl-3-piperazin-1-ylpropan-2-ol (PubChem CID 65449469) has the molecular formula C14H23N3OS and a molecular weight of 281.43 g/mol. Its IUPAC name is 1-(4-amino-2-methylphenyl)sulfanyl-3-piperazin-1-ylpropan-2-ol.

Molecular Properties

Compound Name1-(4-amino-2-methylphenyl)sulfanyl-3-piperazin-1-ylpropan-2-ol
PubChem CID65449469
Molecular FormulaC14H23N3OS
Molecular Weight281.43 g/mol
Exact Mass281.16
IUPAC Name1-(4-amino-2-methylphenyl)sulfanyl-3-piperazin-1-ylpropan-2-ol
SMILESCc1cc(N)ccc1SCC(O)CN1CCNCC1
InChIInChI=1S/C14H23N3OS/c1-11-8-12(15)2-3-14(11)19-10-13(18)9-17-6-4-16-5-7-17/h2-3,8,13,16,18H,4-7,9-10,15H2,1H3
InChIKeyGUJRJXZQXSYQNR-UHFFFAOYSA-N
XLogP0.94
TPSA61.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.43
LogP ≤ 50.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-2-methylphenyl)sulfanyl-3-piperazin-1-ylpropan-2-ol?
The IUPAC name of 1-(4-amino-2-methylphenyl)sulfanyl-3-piperazin-1-ylpropan-2-ol (CID 65449469) is 1-(4-amino-2-methylphenyl)sulfanyl-3-piperazin-1-ylpropan-2-ol.
What is the SMILES notation for 1-(4-amino-2-methylphenyl)sulfanyl-3-piperazin-1-ylpropan-2-ol?
The canonical SMILES for 1-(4-amino-2-methylphenyl)sulfanyl-3-piperazin-1-ylpropan-2-ol is Cc1cc(N)ccc1SCC(O)CN1CCNCC1.
What is the InChIKey of 1-(4-amino-2-methylphenyl)sulfanyl-3-piperazin-1-ylpropan-2-ol?
The InChIKey is GUJRJXZQXSYQNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3OS/c1-11-8-12(15)2-3-14(11)19-10-13(18)9-17-6-4-16-5-7-17/h2-3,8,13,16,18H,4-7,9-10,15H2,1H3.
What are the key properties of 1-(4-amino-2-methylphenyl)sulfanyl-3-piperazin-1-ylpropan-2-ol?
1-(4-amino-2-methylphenyl)sulfanyl-3-piperazin-1-ylpropan-2-ol has a molecular weight of 281.43 g/mol, XLogP of 0.94, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-2-methylphenyl)sulfanyl-3-piperazin-1-ylpropan-2-ol is sourced from PubChem (CID 65449469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).