1-[(3-methoxy-4-methylsulfanylphenyl)methyl]piperazine

C13H20N2OS — CID 117384517

IUPAC1-[(3-methoxy-4-methylsulfanylphenyl)methyl]piperazine
SMILESCOc1cc(CN2CCNCC2)ccc1SC
InChIInChI=1S/C13H20N2OS/c1-16-12-9-11(3-4-13(12)17-2)10-15-7-5-14-6-8-15/h3-4,9,14H,5-8,10H2,1-2H3
InChIKeySGCARBRBWJCBPL-UHFFFAOYSA-N
MW252.38 g/mol
LogP1.82
Rot. Bonds4

About 1-[(3-methoxy-4-methylsulfanylphenyl)methyl]piperazine

1-[(3-methoxy-4-methylsulfanylphenyl)methyl]piperazine (PubChem CID 117384517) has the molecular formula C13H20N2OS and a molecular weight of 252.38 g/mol. Its IUPAC name is 1-[(3-methoxy-4-methylsulfanylphenyl)methyl]piperazine.

Molecular Properties

Compound Name1-[(3-methoxy-4-methylsulfanylphenyl)methyl]piperazine
PubChem CID117384517
Molecular FormulaC13H20N2OS
Molecular Weight252.38 g/mol
Exact Mass252.13
IUPAC Name1-[(3-methoxy-4-methylsulfanylphenyl)methyl]piperazine
SMILESCOc1cc(CN2CCNCC2)ccc1SC
InChIInChI=1S/C13H20N2OS/c1-16-12-9-11(3-4-13(12)17-2)10-15-7-5-14-6-8-15/h3-4,9,14H,5-8,10H2,1-2H3
InChIKeySGCARBRBWJCBPL-UHFFFAOYSA-N
XLogP1.82
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.38
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(4-methoxy-3-propoxyphenyl)methyl]piperazine
CID 39364163
1-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]piperazine
CID 117454038
3-[1-[(3-methoxy-4-methylsulfanylphenyl)methyl]piperidin-4-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine;hydrochloride
CID 120826282
1-[(3-methoxy-4-methylsulfanylphenyl)methyl]piperidin-3-ol
CID 111111498
1-[(2-methoxy-6-methylsulfanylphenyl)methyl]piperazine
CID 117384519
1-[(4-methoxy-3-methylphenyl)methyl]-1,4-diazepane
CID 55039426
1-[(3-fluoro-5-methoxy-4-methylphenyl)methyl]piperazine
CID 83842778
1-[(5-fluoro-2-methoxy-3-methylsulfanylphenyl)methyl]piperazine
CID 117429286
N-[[4-(1,4-diazepan-1-ylmethyl)-2-methoxyphenyl]methyl]cyclopropanamine
CID 84746317
1-[(3-methoxy-4-methylsulfanylphenyl)methyl]-2-pyridin-3-ylpiperazine;hydrochloride
CID 120754750
4-(iodomethyl)-2-methoxy-1-methylsulfanylbenzene
CID 91881553
1-[(3-chloro-5-methoxy-4-methylphenyl)methyl]piperazine
CID 117390262

Frequently Asked Questions

What is the IUPAC name of 1-[(3-methoxy-4-methylsulfanylphenyl)methyl]piperazine?
The IUPAC name of 1-[(3-methoxy-4-methylsulfanylphenyl)methyl]piperazine (CID 117384517) is 1-[(3-methoxy-4-methylsulfanylphenyl)methyl]piperazine.
What is the SMILES notation for 1-[(3-methoxy-4-methylsulfanylphenyl)methyl]piperazine?
The canonical SMILES for 1-[(3-methoxy-4-methylsulfanylphenyl)methyl]piperazine is COc1cc(CN2CCNCC2)ccc1SC.
What is the InChIKey of 1-[(3-methoxy-4-methylsulfanylphenyl)methyl]piperazine?
The InChIKey is SGCARBRBWJCBPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2OS/c1-16-12-9-11(3-4-13(12)17-2)10-15-7-5-14-6-8-15/h3-4,9,14H,5-8,10H2,1-2H3.
What are the key properties of 1-[(3-methoxy-4-methylsulfanylphenyl)methyl]piperazine?
1-[(3-methoxy-4-methylsulfanylphenyl)methyl]piperazine has a molecular weight of 252.38 g/mol, XLogP of 1.82, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-methoxy-4-methylsulfanylphenyl)methyl]piperazine is sourced from PubChem (CID 117384517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).