amino-[4-(4-ethenylphenyl)piperazin-1-yl]methanethiol

C13H19N3S — CID 145255934

IUPACamino-[4-(4-ethenylphenyl)piperazin-1-yl]methanethiol
SMILESC=Cc1ccc(N2CCN(C(N)S)CC2)cc1
InChIInChI=1S/C13H19N3S/c1-2-11-3-5-12(6-4-11)15-7-9-16(10-8-15)13(14)17/h2-6,13,17H,1,7-10,14H2
InChIKeyRPUINXRZLVBJGH-UHFFFAOYSA-N
MW249.38 g/mol
LogP1.62
Rot. Bonds3

About amino-[4-(4-ethenylphenyl)piperazin-1-yl]methanethiol

amino-[4-(4-ethenylphenyl)piperazin-1-yl]methanethiol (PubChem CID 145255934) has the molecular formula C13H19N3S and a molecular weight of 249.38 g/mol. Its IUPAC name is amino-[4-(4-ethenylphenyl)piperazin-1-yl]methanethiol.

Molecular Properties

Compound Nameamino-[4-(4-ethenylphenyl)piperazin-1-yl]methanethiol
PubChem CID145255934
Molecular FormulaC13H19N3S
Molecular Weight249.38 g/mol
Exact Mass249.13
IUPAC Nameamino-[4-(4-ethenylphenyl)piperazin-1-yl]methanethiol
SMILESC=Cc1ccc(N2CCN(C(N)S)CC2)cc1
InChIInChI=1S/C13H19N3S/c1-2-11-3-5-12(6-4-11)15-7-9-16(10-8-15)13(14)17/h2-6,13,17H,1,7-10,14H2
InChIKeyRPUINXRZLVBJGH-UHFFFAOYSA-N
XLogP1.62
TPSA32.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.38
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-(4-ethenylphenyl)-4-propan-2-ylpiperazine
CID 141311274
1-(4-ethenylphenyl)piperazine;methane
CID 159070972
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CID 152771280
[4-[4-(benzylideneamino)phenyl]piperazin-1-yl]methanedithiol
CID 58131608
1-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]cyclopropan-1-amine
CID 117403011
1-[4-(4-phenylpiperazin-1-yl)phenyl]ethanamine
CID 43188772
[4-[4-[[(E)-benzylideneamino]oxymethyl]phenyl]piperazin-1-yl]methanedithiol
CID 58131343
(E)-3-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]prop-2-enoic acid
CID 43585529
1-(4-phenylpiperazin-1-yl)propane-1,2-diol
CID 18784131
1-[4-[2-(4-piperidin-1-ylphenyl)ethenyl]phenyl]piperidine
CID 56975979
[[4-(4-propan-2-ylpiperazin-1-yl)phenyl]methylideneamino]urea
CID 168533510
1-(4-phenylpiperazin-1-yl)propan-1-ol
CID 57202840

Frequently Asked Questions

What is the IUPAC name of amino-[4-(4-ethenylphenyl)piperazin-1-yl]methanethiol?
The IUPAC name of amino-[4-(4-ethenylphenyl)piperazin-1-yl]methanethiol (CID 145255934) is amino-[4-(4-ethenylphenyl)piperazin-1-yl]methanethiol.
What is the SMILES notation for amino-[4-(4-ethenylphenyl)piperazin-1-yl]methanethiol?
The canonical SMILES for amino-[4-(4-ethenylphenyl)piperazin-1-yl]methanethiol is C=Cc1ccc(N2CCN(C(N)S)CC2)cc1.
What is the InChIKey of amino-[4-(4-ethenylphenyl)piperazin-1-yl]methanethiol?
The InChIKey is RPUINXRZLVBJGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3S/c1-2-11-3-5-12(6-4-11)15-7-9-16(10-8-15)13(14)17/h2-6,13,17H,1,7-10,14H2.
What are the key properties of amino-[4-(4-ethenylphenyl)piperazin-1-yl]methanethiol?
amino-[4-(4-ethenylphenyl)piperazin-1-yl]methanethiol has a molecular weight of 249.38 g/mol, XLogP of 1.62, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for amino-[4-(4-ethenylphenyl)piperazin-1-yl]methanethiol is sourced from PubChem (CID 145255934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).