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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Related Compounds

1-(2-methylfuran-3-yl)sulfanyl-3-piperazin-1-ylpropan-2-ol
CID 107781612
1-[(4-fluoro-2-methylphenyl)sulfanylmethyl]piperazine
CID 117033907
1-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-piperazin-1-ylpropan-2-ol
CID 104603692
1-(2,5-dimethylphenyl)-2-piperazin-1-ylethanol
CID 3464047
3-methyl-4-(2-piperidin-1-ylethylsulfanyl)aniline
CID 43303226
1-piperazin-1-yl-3-(1H-1,2,4-triazol-5-ylsulfanyl)propan-2-ol
CID 65449465
4-(2-bromoprop-2-enylsulfanyl)-3-methylaniline
CID 60872244
3-methyl-4-(4-piperazin-1-ylbutylsulfanyl)phenol
CID 14241699
1-butan-2-ylsulfanyl-3-piperazin-1-ylpropan-2-ol
CID 65449840
2-piperazin-1-yl-1-(2,4,6-trimethylphenyl)ethanol
CID 4274670
(2S)-1-(3,6-dibromocarbazol-9-yl)-3-piperazin-1-ylpropan-2-ol
CID 981054
1-(2,4-dimethylphenyl)-2-piperazin-1-ylethanol
CID 4580010

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).