[4-(dimethylamino)phenyl]-piperazin-4-ium-1-ylmethanethione

C13H20N3S+ — CID 6944988

IUPAC[4-(dimethylamino)phenyl]-piperazin-4-ium-1-ylmethanethione
SMILESCN(C)c1ccc(C(=S)N2CC[NH2+]CC2)cc1
InChIInChI=1S/C13H19N3S/c1-15(2)12-5-3-11(4-6-12)13(17)16-9-7-14-8-10-16/h3-6,14H,7-10H2,1-2H3/p+1
InChIKeyMICJKRACZAEWCS-UHFFFAOYSA-O
MW250.39 g/mol
LogP0.31
Rot. Bonds2

About [4-(dimethylamino)phenyl]-piperazin-4-ium-1-ylmethanethione

[4-(dimethylamino)phenyl]-piperazin-4-ium-1-ylmethanethione (PubChem CID 6944988) has the molecular formula C13H20N3S+ and a molecular weight of 250.39 g/mol. Its IUPAC name is [4-(dimethylamino)phenyl]-piperazin-4-ium-1-ylmethanethione.

Molecular Properties

Compound Name[4-(dimethylamino)phenyl]-piperazin-4-ium-1-ylmethanethione
PubChem CID6944988
Molecular FormulaC13H20N3S+
Molecular Weight250.39 g/mol
Exact Mass250.14
IUPAC Name[4-(dimethylamino)phenyl]-piperazin-4-ium-1-ylmethanethione
SMILESCN(C)c1ccc(C(=S)N2CC[NH2+]CC2)cc1
InChIInChI=1S/C13H19N3S/c1-15(2)12-5-3-11(4-6-12)13(17)16-9-7-14-8-10-16/h3-6,14H,7-10H2,1-2H3/p+1
InChIKeyMICJKRACZAEWCS-UHFFFAOYSA-O
XLogP0.31
TPSA23.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.39
LogP ≤ 50.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[4-[4-(dimethylamino)benzenecarbothioyl]piperazin-1-yl]-[4-(dimethylamino)phenyl]methanethione
CID 2140180
[4-(3-chlorophenyl)piperazin-1-yl]-[4-(dimethylamino)phenyl]methanethione
CID 1180952
[4-[4-(dimethylamino)benzenecarbothioyl]piperazin-1-yl]-thiophen-2-ylmethanone
CID 42588743
[4-(dimethylamino)phenyl]-[4-(1,3-diphenylpyrazole-4-carbothioyl)piperazin-1-yl]methanethione
CID 18590484
1-[4-(dimethylamino)phenyl]-2-phenylethane-1,2-dithione
CID 14817511
O-methyl 4-(dimethylamino)benzenecarbothioate
CID 46872087
CID 69397190
CID 69397190
4-(dimethylamino)benzoic acid;hydrochloride
CID 67236590
1,2-bis[4-(dimethylamino)phenyl]ethene-1,2-dithiol
CID 72743774
4-(dimethylamino)benzoyl fluoride;ethane
CID 90963385
[4-[4-(dimethylamino)benzoyl]piperazin-1-yl]-(4-ethylphenyl)methanone
CID 32770513
[4-(dimethylamino)phenyl]-(4-hydroxy-4-methylpiperidin-1-yl)methanone
CID 80718582

Frequently Asked Questions

What is the IUPAC name of [4-(dimethylamino)phenyl]-piperazin-4-ium-1-ylmethanethione?
The IUPAC name of [4-(dimethylamino)phenyl]-piperazin-4-ium-1-ylmethanethione (CID 6944988) is [4-(dimethylamino)phenyl]-piperazin-4-ium-1-ylmethanethione.
What is the SMILES notation for [4-(dimethylamino)phenyl]-piperazin-4-ium-1-ylmethanethione?
The canonical SMILES for [4-(dimethylamino)phenyl]-piperazin-4-ium-1-ylmethanethione is CN(C)c1ccc(C(=S)N2CC[NH2+]CC2)cc1.
What is the InChIKey of [4-(dimethylamino)phenyl]-piperazin-4-ium-1-ylmethanethione?
The InChIKey is MICJKRACZAEWCS-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H19N3S/c1-15(2)12-5-3-11(4-6-12)13(17)16-9-7-14-8-10-16/h3-6,14H,7-10H2,1-2H3/p+1.
What are the key properties of [4-(dimethylamino)phenyl]-piperazin-4-ium-1-ylmethanethione?
[4-(dimethylamino)phenyl]-piperazin-4-ium-1-ylmethanethione has a molecular weight of 250.39 g/mol, XLogP of 0.31, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(dimethylamino)phenyl]-piperazin-4-ium-1-ylmethanethione is sourced from PubChem (CID 6944988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).