(2R)-2-(4-ethylpiperazin-1-yl)-4-phenylbutane-2-thiol

C16H26N2S — CID 174659467

IUPAC(2R)-2-(4-ethylpiperazin-1-yl)-4-phenylbutane-2-thiol
SMILESCCN1CCN([C@](C)(S)CCc2ccccc2)CC1
InChIInChI=1S/C16H26N2S/c1-3-17-11-13-18(14-12-17)16(2,19)10-9-15-7-5-4-6-8-15/h4-8,19H,3,9-14H2,1-2H3/t16-/m1/s1
InChIKeyBPGSRGCMJOEUJP-MRXNPFEDSA-N
MW278.46 g/mol
LogP2.90
Rot. Bonds5

About (2R)-2-(4-ethylpiperazin-1-yl)-4-phenylbutane-2-thiol

(2R)-2-(4-ethylpiperazin-1-yl)-4-phenylbutane-2-thiol (PubChem CID 174659467) has the molecular formula C16H26N2S and a molecular weight of 278.46 g/mol. Its IUPAC name is (2R)-2-(4-ethylpiperazin-1-yl)-4-phenylbutane-2-thiol.

Molecular Properties

Compound Name(2R)-2-(4-ethylpiperazin-1-yl)-4-phenylbutane-2-thiol
PubChem CID174659467
Molecular FormulaC16H26N2S
Molecular Weight278.46 g/mol
Exact Mass278.18
IUPAC Name(2R)-2-(4-ethylpiperazin-1-yl)-4-phenylbutane-2-thiol
SMILESCCN1CCN([C@](C)(S)CCc2ccccc2)CC1
InChIInChI=1S/C16H26N2S/c1-3-17-11-13-18(14-12-17)16(2,19)10-9-15-7-5-4-6-8-15/h4-8,19H,3,9-14H2,1-2H3/t16-/m1/s1
InChIKeyBPGSRGCMJOEUJP-MRXNPFEDSA-N
XLogP2.90
TPSA6.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.46
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-tert-butyl-4-(2-phenylethyl)piperazine
CID 21132134
N-[2-(4-ethylpiperazin-1-yl)-2-methylpropyl]-3-phenylpropanamide
CID 112504915
1-(2,2-dimethyl-3-phenylpropyl)-4-ethylpiperazine
CID 144727735
N-[2-(4-ethylpiperazin-1-yl)-2-methylpropyl]-3-phenylpropane-1-sulfonamide
CID 112504986
1-ethyl-4-[(2R)-4-phenylbutan-2-yl]piperazine
CID 783939
1-benzyl-4-tert-butylpiperazine
CID 3591937
1-ethylpiperidine;phenylmethanamine
CID 174819379
2-methyl-2-(4-methylpiperazin-1-yl)-4-phenylbutan-1-amine
CID 24699122
2-methyl-2-[4-(2-phenylethyl)piperazin-1-yl]propanethioamide
CID 63342490
benzyl N-[2-(4-ethylpiperazin-1-yl)-2-methylpropyl]carbamate
CID 112504938
5-phenyl-2-piperidin-1-ylpentan-2-ol
CID 67739999
1,1-diamino-3-phenylpropane-1-thiol
CID 139890892

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(4-ethylpiperazin-1-yl)-4-phenylbutane-2-thiol?
The IUPAC name of (2R)-2-(4-ethylpiperazin-1-yl)-4-phenylbutane-2-thiol (CID 174659467) is (2R)-2-(4-ethylpiperazin-1-yl)-4-phenylbutane-2-thiol.
What is the SMILES notation for (2R)-2-(4-ethylpiperazin-1-yl)-4-phenylbutane-2-thiol?
The canonical SMILES for (2R)-2-(4-ethylpiperazin-1-yl)-4-phenylbutane-2-thiol is CCN1CCN([C@](C)(S)CCc2ccccc2)CC1.
What is the InChIKey of (2R)-2-(4-ethylpiperazin-1-yl)-4-phenylbutane-2-thiol?
The InChIKey is BPGSRGCMJOEUJP-MRXNPFEDSA-N. The full InChI is InChI=1S/C16H26N2S/c1-3-17-11-13-18(14-12-17)16(2,19)10-9-15-7-5-4-6-8-15/h4-8,19H,3,9-14H2,1-2H3/t16-/m1/s1.
What are the key properties of (2R)-2-(4-ethylpiperazin-1-yl)-4-phenylbutane-2-thiol?
(2R)-2-(4-ethylpiperazin-1-yl)-4-phenylbutane-2-thiol has a molecular weight of 278.46 g/mol, XLogP of 2.90, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(4-ethylpiperazin-1-yl)-4-phenylbutane-2-thiol is sourced from PubChem (CID 174659467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).