dimethyl-[2-[(4-pyridin-1-ium-2-ylpiperazine-1-carbothioyl)amino]ethyl]azanium

C14H25N5S+2 — CID 8618751

IUPACdimethyl-[2-[(4-pyridin-1-ium-2-ylpiperazine-1-carbothioyl)amino]ethyl]azanium
SMILESC[NH+](C)CCNC(=S)N1CCN(c2cccc[nH+]2)CC1
InChIInChI=1S/C14H23N5S/c1-17(2)8-7-16-14(20)19-11-9-18(10-12-19)13-5-3-4-6-15-13/h3-6H,7-12H2,1-2H3,(H,16,20)/p+2
InChIKeyUQOCNDCPZQFHAD-UHFFFAOYSA-P
MW295.46 g/mol
LogP-1.36
Rot. Bonds4

About dimethyl-[2-[(4-pyridin-1-ium-2-ylpiperazine-1-carbothioyl)amino]ethyl]azanium

dimethyl-[2-[(4-pyridin-1-ium-2-ylpiperazine-1-carbothioyl)amino]ethyl]azanium (PubChem CID 8618751) has the molecular formula C14H25N5S+2 and a molecular weight of 295.46 g/mol. Its IUPAC name is dimethyl-[2-[(4-pyridin-1-ium-2-ylpiperazine-1-carbothioyl)amino]ethyl]azanium.

Molecular Properties

Compound Namedimethyl-[2-[(4-pyridin-1-ium-2-ylpiperazine-1-carbothioyl)amino]ethyl]azanium
PubChem CID8618751
Molecular FormulaC14H25N5S+2
Molecular Weight295.46 g/mol
Exact Mass295.18
IUPAC Namedimethyl-[2-[(4-pyridin-1-ium-2-ylpiperazine-1-carbothioyl)amino]ethyl]azanium
SMILESC[NH+](C)CCNC(=S)N1CCN(c2cccc[nH+]2)CC1
InChIInChI=1S/C14H23N5S/c1-17(2)8-7-16-14(20)19-11-9-18(10-12-19)13-5-3-4-6-15-13/h3-6H,7-12H2,1-2H3,(H,16,20)/p+2
InChIKeyUQOCNDCPZQFHAD-UHFFFAOYSA-P
XLogP-1.36
TPSA37.09 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.46
LogP ≤ 5-1.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

dimethyl-[2-[[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazine-1-carbothioyl]amino]ethyl]azanium
CID 8789860
N-prop-2-enyl-4-pyridin-1-ium-2-ylpiperazine-1-carbothioamide
CID 7028381
2-[[4-[2-(dimethylazaniumyl)ethylcarbamothioyl]piperazine-1-carbothioyl]amino]ethyl-dimethylazanium
CID 8668457
2-[[4-(5-chloro-2-methylphenyl)piperazine-1-carbothioyl]amino]ethyl-dimethylazanium
CID 2472216
N-(4-acetylphenyl)-4-pyridin-1-ium-2-ylpiperazine-1-carbothioamide
CID 6926237
N-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-pyridin-1-ium-2-ylpiperazine-1-carbothioamide
CID 11919112
1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)-4-pyrrolidin-1-ylbutane-1,4-dione
CID 7324529
2,2-dimethyl-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)propan-1-one
CID 7462149
dimethyl-[2-[[4-(4-methylphenyl)sulfonylpiperazine-1-carbothioyl]amino]ethyl]azanium
CID 8743471
ethyl-[2-(ethylamino)-2-oxoethyl]-[2-oxo-2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethyl]azanium
CID 8683566
3-[[4-(4-acetylphenyl)piperazine-1-carbothioyl]amino]propyl-dimethylazanium
CID 2451088
ethyl 2-[(4-pyridin-1-ium-2-ylpiperazine-1-carbothioyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 2208129

Frequently Asked Questions

What is the IUPAC name of dimethyl-[2-[(4-pyridin-1-ium-2-ylpiperazine-1-carbothioyl)amino]ethyl]azanium?
The IUPAC name of dimethyl-[2-[(4-pyridin-1-ium-2-ylpiperazine-1-carbothioyl)amino]ethyl]azanium (CID 8618751) is dimethyl-[2-[(4-pyridin-1-ium-2-ylpiperazine-1-carbothioyl)amino]ethyl]azanium.
What is the SMILES notation for dimethyl-[2-[(4-pyridin-1-ium-2-ylpiperazine-1-carbothioyl)amino]ethyl]azanium?
The canonical SMILES for dimethyl-[2-[(4-pyridin-1-ium-2-ylpiperazine-1-carbothioyl)amino]ethyl]azanium is C[NH+](C)CCNC(=S)N1CCN(c2cccc[nH+]2)CC1.
What is the InChIKey of dimethyl-[2-[(4-pyridin-1-ium-2-ylpiperazine-1-carbothioyl)amino]ethyl]azanium?
The InChIKey is UQOCNDCPZQFHAD-UHFFFAOYSA-P. The full InChI is InChI=1S/C14H23N5S/c1-17(2)8-7-16-14(20)19-11-9-18(10-12-19)13-5-3-4-6-15-13/h3-6H,7-12H2,1-2H3,(H,16,20)/p+2.
What are the key properties of dimethyl-[2-[(4-pyridin-1-ium-2-ylpiperazine-1-carbothioyl)amino]ethyl]azanium?
dimethyl-[2-[(4-pyridin-1-ium-2-ylpiperazine-1-carbothioyl)amino]ethyl]azanium has a molecular weight of 295.46 g/mol, XLogP of -1.36, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[2-[(4-pyridin-1-ium-2-ylpiperazine-1-carbothioyl)amino]ethyl]azanium is sourced from PubChem (CID 8618751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).