[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]thiolan-3-yl]methanamine

C17H27N3S — CID 43132916

IUPAC[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]thiolan-3-yl]methanamine
SMILESCc1cccc(N2CCN(C3(CN)CCSC3)CC2)c1C
InChIInChI=1S/C17H27N3S/c1-14-4-3-5-16(15(14)2)19-7-9-20(10-8-19)17(12-18)6-11-21-13-17/h3-5H,6-13,18H2,1-2H3
InChIKeyJUYOTLVPLVXGNW-UHFFFAOYSA-N
MW305.49 g/mol
LogP2.26
Rot. Bonds3

About [3-[4-(2,3-dimethylphenyl)piperazin-1-yl]thiolan-3-yl]methanamine

[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]thiolan-3-yl]methanamine (PubChem CID 43132916) has the molecular formula C17H27N3S and a molecular weight of 305.49 g/mol. Its IUPAC name is [3-[4-(2,3-dimethylphenyl)piperazin-1-yl]thiolan-3-yl]methanamine.

Molecular Properties

Compound Name[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]thiolan-3-yl]methanamine
PubChem CID43132916
Molecular FormulaC17H27N3S
Molecular Weight305.49 g/mol
Exact Mass305.19
IUPAC Name[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]thiolan-3-yl]methanamine
SMILESCc1cccc(N2CCN(C3(CN)CCSC3)CC2)c1C
InChIInChI=1S/C17H27N3S/c1-14-4-3-5-16(15(14)2)19-7-9-20(10-8-19)17(12-18)6-11-21-13-17/h3-5H,6-13,18H2,1-2H3
InChIKeyJUYOTLVPLVXGNW-UHFFFAOYSA-N
XLogP2.26
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.49
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[4-amino-1-(2,3-dimethylphenyl)piperidin-4-yl]methanol
CID 117012107
2-amino-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanone;dihydrochloride
CID 119828409
(2S)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]propan-2-amine
CID 22689441
1-amino-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propan-2-ol
CID 43245851
1-(2-chloroethyl)-4-(2,3-dimethylphenyl)piperazine
CID 61286908
[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]cyclobutyl]methanamine
CID 80998813
[4-(aminomethyl)-1-(2-methylphenyl)piperidin-4-yl]methanamine
CID 117007839
[2-(2-aminoethyl)-1,3-thiazol-4-yl]-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone
CID 120639509
4-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-ethylbutan-1-amine
CID 81084496
2-amino-4-[4-(2,3-dimethylphenyl)piperazin-1-yl]butanenitrile
CID 63028279
2-amino-4-[4-(2,3-dimethylphenyl)piperazin-1-yl]butanoic acid
CID 63028507
5-[4-(2,3-dimethylphenyl)piperazin-1-yl]-4-methylpentan-1-amine
CID 104681822

Frequently Asked Questions

What is the IUPAC name of [3-[4-(2,3-dimethylphenyl)piperazin-1-yl]thiolan-3-yl]methanamine?
The IUPAC name of [3-[4-(2,3-dimethylphenyl)piperazin-1-yl]thiolan-3-yl]methanamine (CID 43132916) is [3-[4-(2,3-dimethylphenyl)piperazin-1-yl]thiolan-3-yl]methanamine.
What is the SMILES notation for [3-[4-(2,3-dimethylphenyl)piperazin-1-yl]thiolan-3-yl]methanamine?
The canonical SMILES for [3-[4-(2,3-dimethylphenyl)piperazin-1-yl]thiolan-3-yl]methanamine is Cc1cccc(N2CCN(C3(CN)CCSC3)CC2)c1C.
What is the InChIKey of [3-[4-(2,3-dimethylphenyl)piperazin-1-yl]thiolan-3-yl]methanamine?
The InChIKey is JUYOTLVPLVXGNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3S/c1-14-4-3-5-16(15(14)2)19-7-9-20(10-8-19)17(12-18)6-11-21-13-17/h3-5H,6-13,18H2,1-2H3.
What are the key properties of [3-[4-(2,3-dimethylphenyl)piperazin-1-yl]thiolan-3-yl]methanamine?
[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]thiolan-3-yl]methanamine has a molecular weight of 305.49 g/mol, XLogP of 2.26, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-(2,3-dimethylphenyl)piperazin-1-yl]thiolan-3-yl]methanamine is sourced from PubChem (CID 43132916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).