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

C18H23N3S — CID 112722027

IUPAC2-[4-(4-phenylpiperazin-1-yl)anilino]ethanethiol
SMILESSCCNc1ccc(N2CCN(c3ccccc3)CC2)cc1
InChIInChI=1S/C18H23N3S/c22-15-10-19-16-6-8-18(9-7-16)21-13-11-20(12-14-21)17-4-2-1-3-5-17/h1-9,19,22H,10-15H2
InChIKeyMQCIQMRQMCFFDJ-UHFFFAOYSA-N
MW313.47 g/mol
LogP3.35
Rot. Bonds5

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

2-[4-(4-phenylpiperazin-1-yl)anilino]ethanethiol (PubChem CID 112722027) has the molecular formula C18H23N3S and a molecular weight of 313.47 g/mol. Its IUPAC name is 2-[4-(4-phenylpiperazin-1-yl)anilino]ethanethiol.

Molecular Properties

Compound Name2-[4-(4-phenylpiperazin-1-yl)anilino]ethanethiol
PubChem CID112722027
Molecular FormulaC18H23N3S
Molecular Weight313.47 g/mol
Exact Mass313.16
IUPAC Name2-[4-(4-phenylpiperazin-1-yl)anilino]ethanethiol
SMILESSCCNc1ccc(N2CCN(c3ccccc3)CC2)cc1
InChIInChI=1S/C18H23N3S/c22-15-10-19-16-6-8-18(9-7-16)21-13-11-20(12-14-21)17-4-2-1-3-5-17/h1-9,19,22H,10-15H2
InChIKeyMQCIQMRQMCFFDJ-UHFFFAOYSA-N
XLogP3.35
TPSA18.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.47
LogP ≤ 53.35
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

2-[4-(4-propylpiperazin-1-yl)anilino]ethanethiol
CID 112721270
N-(2-phenylethyl)-4-(4-propylpiperazin-1-yl)aniline
CID 112721256
N-benzyl-4-pyrrolidin-1-ylaniline
CID 918774
1-fluoro-4-phenylpiperazine
CID 23450926
phenyl-[4-[4-(2-phenylethylamino)phenyl]piperazin-1-yl]methanone
CID 167174450
N-phenyl-3-(4-pyrrolidin-1-ylanilino)propanamide
CID 109033848
N-benzyl-4-(4-ethylpiperazin-1-yl)aniline
CID 112721983
4-(4-benzylpiperazin-1-yl)-N-ethylaniline
CID 19911465
1-phenyl-2-(4-pyrrolidin-1-ylanilino)ethanol
CID 60720235
N-phenyl-3-(4-piperidin-1-ylanilino)propanamide
CID 109033849
N-butyl-4-(4-ethylpiperazin-1-yl)aniline
CID 112721980
2-(4-acetylanilino)-1-(4-phenylpiperazin-1-yl)ethanone
CID 2450811

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-phenylpiperazin-1-yl)anilino]ethanethiol?
The IUPAC name of 2-[4-(4-phenylpiperazin-1-yl)anilino]ethanethiol (CID 112722027) is 2-[4-(4-phenylpiperazin-1-yl)anilino]ethanethiol.
What is the SMILES notation for 2-[4-(4-phenylpiperazin-1-yl)anilino]ethanethiol?
The canonical SMILES for 2-[4-(4-phenylpiperazin-1-yl)anilino]ethanethiol is SCCNc1ccc(N2CCN(c3ccccc3)CC2)cc1.
What is the InChIKey of 2-[4-(4-phenylpiperazin-1-yl)anilino]ethanethiol?
The InChIKey is MQCIQMRQMCFFDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3S/c22-15-10-19-16-6-8-18(9-7-16)21-13-11-20(12-14-21)17-4-2-1-3-5-17/h1-9,19,22H,10-15H2.
What are the key properties of 2-[4-(4-phenylpiperazin-1-yl)anilino]ethanethiol?
2-[4-(4-phenylpiperazin-1-yl)anilino]ethanethiol has a molecular weight of 313.47 g/mol, XLogP of 3.35, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-phenylpiperazin-1-yl)anilino]ethanethiol is sourced from PubChem (CID 112722027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).