1-[(R)-(2-tert-butylsulfanylphenyl)-cyclopropylmethyl]piperazine

C18H28N2S — CID 171295889

IUPAC1-[(R)-(2-tert-butylsulfanylphenyl)-cyclopropylmethyl]piperazine
SMILESCC(C)(C)Sc1ccccc1[C@@H](C1CC1)N1CCNCC1
InChIInChI=1S/C18H28N2S/c1-18(2,3)21-16-7-5-4-6-15(16)17(14-8-9-14)20-12-10-19-11-13-20/h4-7,14,17,19H,8-13H2,1-3H3/t17-/m1/s1
InChIKeyRJTHVABLGMTPLJ-QGZVFWFLSA-N
MW304.50 g/mol
LogP3.93
Rot. Bonds4

About 1-[(R)-(2-tert-butylsulfanylphenyl)-cyclopropylmethyl]piperazine

1-[(R)-(2-tert-butylsulfanylphenyl)-cyclopropylmethyl]piperazine (PubChem CID 171295889) has the molecular formula C18H28N2S and a molecular weight of 304.50 g/mol. Its IUPAC name is 1-[(R)-(2-tert-butylsulfanylphenyl)-cyclopropylmethyl]piperazine.

Molecular Properties

Compound Name1-[(R)-(2-tert-butylsulfanylphenyl)-cyclopropylmethyl]piperazine
PubChem CID171295889
Molecular FormulaC18H28N2S
Molecular Weight304.50 g/mol
Exact Mass304.20
IUPAC Name1-[(R)-(2-tert-butylsulfanylphenyl)-cyclopropylmethyl]piperazine
SMILESCC(C)(C)Sc1ccccc1[C@@H](C1CC1)N1CCNCC1
InChIInChI=1S/C18H28N2S/c1-18(2,3)21-16-7-5-4-6-15(16)17(14-8-9-14)20-12-10-19-11-13-20/h4-7,14,17,19H,8-13H2,1-3H3/t17-/m1/s1
InChIKeyRJTHVABLGMTPLJ-QGZVFWFLSA-N
XLogP3.93
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.50
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(R)-(2-tert-butylsulfanylphenyl)-cyclohexylmethyl]piperazine
CID 171295895
1-[(R)-cyclohexyl-[2-(trifluoromethylsulfanyl)phenyl]methyl]piperazine;hydrochloride
CID 171172586
2-[(S)-cyclopropyl(piperazin-1-yl)methyl]phenol;dihydrochloride
CID 171274651
1-[(1S)-1-(2-tert-butylsulfanylphenyl)-3,3-difluoropropyl]piperazine;hydrochloride
CID 171181349
1-[(S)-cyclopentyl-(2-methylphenyl)methyl]piperazine
CID 171280314
1-[(R)-cyclopropyl-(2-nitrophenyl)methyl]piperazine
CID 171285254
(3S)-3-(2-tert-butylsulfanylphenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171190872
1-[(1S)-1-(2-tert-butylsulfanylphenyl)-4,4,4-trifluorobutyl]piperazine;dihydrochloride
CID 171303139
1-[cyclobutyl(phenyl)methyl]piperazine
CID 82288990
1-[(R)-cyclopropyl-(2-nitrophenyl)methyl]piperazine;dihydrochloride
CID 171285255
1-[(1R)-1-(2-tert-butylsulfanylphenyl)pentyl]piperazine;dihydrochloride
CID 171308376
1-[(S)-cyclopropyl-(3-fluoro-2-methylphenyl)methyl]piperazine
CID 171276795

Frequently Asked Questions

What is the IUPAC name of 1-[(R)-(2-tert-butylsulfanylphenyl)-cyclopropylmethyl]piperazine?
The IUPAC name of 1-[(R)-(2-tert-butylsulfanylphenyl)-cyclopropylmethyl]piperazine (CID 171295889) is 1-[(R)-(2-tert-butylsulfanylphenyl)-cyclopropylmethyl]piperazine.
What is the SMILES notation for 1-[(R)-(2-tert-butylsulfanylphenyl)-cyclopropylmethyl]piperazine?
The canonical SMILES for 1-[(R)-(2-tert-butylsulfanylphenyl)-cyclopropylmethyl]piperazine is CC(C)(C)Sc1ccccc1[C@@H](C1CC1)N1CCNCC1.
What is the InChIKey of 1-[(R)-(2-tert-butylsulfanylphenyl)-cyclopropylmethyl]piperazine?
The InChIKey is RJTHVABLGMTPLJ-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H28N2S/c1-18(2,3)21-16-7-5-4-6-15(16)17(14-8-9-14)20-12-10-19-11-13-20/h4-7,14,17,19H,8-13H2,1-3H3/t17-/m1/s1.
What are the key properties of 1-[(R)-(2-tert-butylsulfanylphenyl)-cyclopropylmethyl]piperazine?
1-[(R)-(2-tert-butylsulfanylphenyl)-cyclopropylmethyl]piperazine has a molecular weight of 304.50 g/mol, XLogP of 3.93, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(R)-(2-tert-butylsulfanylphenyl)-cyclopropylmethyl]piperazine is sourced from PubChem (CID 171295889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).