2-[4-(4-propylpiperazin-1-yl)anilino]ethanethiol

C15H25N3S — CID 112721270

IUPAC2-[4-(4-propylpiperazin-1-yl)anilino]ethanethiol
SMILESCCCN1CCN(c2ccc(NCCS)cc2)CC1
InChIInChI=1S/C15H25N3S/c1-2-8-17-9-11-18(12-10-17)15-5-3-14(4-6-15)16-7-13-19/h3-6,16,19H,2,7-13H2,1H3
InChIKeyNKPPAIAQTMYWJU-UHFFFAOYSA-N
MW279.45 g/mol
LogP2.56
Rot. Bonds6

About 2-[4-(4-propylpiperazin-1-yl)anilino]ethanethiol

2-[4-(4-propylpiperazin-1-yl)anilino]ethanethiol (PubChem CID 112721270) has the molecular formula C15H25N3S and a molecular weight of 279.45 g/mol. Its IUPAC name is 2-[4-(4-propylpiperazin-1-yl)anilino]ethanethiol.

Molecular Properties

Compound Name2-[4-(4-propylpiperazin-1-yl)anilino]ethanethiol
PubChem CID112721270
Molecular FormulaC15H25N3S
Molecular Weight279.45 g/mol
Exact Mass279.18
IUPAC Name2-[4-(4-propylpiperazin-1-yl)anilino]ethanethiol
SMILESCCCN1CCN(c2ccc(NCCS)cc2)CC1
InChIInChI=1S/C15H25N3S/c1-2-8-17-9-11-18(12-10-17)15-5-3-14(4-6-15)16-7-13-19/h3-6,16,19H,2,7-13H2,1H3
InChIKeyNKPPAIAQTMYWJU-UHFFFAOYSA-N
XLogP2.56
TPSA18.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.45
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4-[4-(4-propylpiperazin-1-yl)anilino]butan-1-ol
CID 112721252
N-(2-phenylethyl)-4-(4-propylpiperazin-1-yl)aniline
CID 112721256
2-[4-(4-phenylpiperazin-1-yl)anilino]ethanethiol
CID 112722027
N-benzyl-4-(4-propylpiperazin-1-yl)aniline
CID 112721259
N-butyl-4-(4-ethylpiperazin-1-yl)aniline
CID 112721980
2-[[4-(4-propylpiperazin-1-yl)phenyl]hydrazinylidene]propanedinitrile
CID 169339750
ethane;1-(4-ethylphenyl)-4-propylpiperazine
CID 170586742
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-(4-propylpiperazin-1-yl)aniline
CID 168582880
1-(4-methoxyphenyl)-4-propylpiperazine
CID 12854846
4-(4-ethylpiperazin-1-yl)-N-(2,2,2-trifluoroethyl)aniline
CID 112722012
5-[4-(4-ethylpiperazin-1-yl)anilino]pentan-1-ol
CID 112721979
2-cyano-N-[4-(4-propylpiperazin-1-yl)phenyl]acetamide
CID 168522189

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-propylpiperazin-1-yl)anilino]ethanethiol?
The IUPAC name of 2-[4-(4-propylpiperazin-1-yl)anilino]ethanethiol (CID 112721270) is 2-[4-(4-propylpiperazin-1-yl)anilino]ethanethiol.
What is the SMILES notation for 2-[4-(4-propylpiperazin-1-yl)anilino]ethanethiol?
The canonical SMILES for 2-[4-(4-propylpiperazin-1-yl)anilino]ethanethiol is CCCN1CCN(c2ccc(NCCS)cc2)CC1.
What is the InChIKey of 2-[4-(4-propylpiperazin-1-yl)anilino]ethanethiol?
The InChIKey is NKPPAIAQTMYWJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3S/c1-2-8-17-9-11-18(12-10-17)15-5-3-14(4-6-15)16-7-13-19/h3-6,16,19H,2,7-13H2,1H3.
What are the key properties of 2-[4-(4-propylpiperazin-1-yl)anilino]ethanethiol?
2-[4-(4-propylpiperazin-1-yl)anilino]ethanethiol has a molecular weight of 279.45 g/mol, XLogP of 2.56, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-propylpiperazin-1-yl)anilino]ethanethiol is sourced from PubChem (CID 112721270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).