N-(2-fluorophenyl)-4-(thiophen-3-ylmethyl)piperazin-4-ium-1-carbothioamide

C16H19FN3S2+ — CID 8564944

IUPACN-(2-fluorophenyl)-4-(thiophen-3-ylmethyl)piperazin-4-ium-1-carbothioamide
SMILESFc1ccccc1NC(=S)N1CC[NH+](Cc2ccsc2)CC1
InChIInChI=1S/C16H18FN3S2/c17-14-3-1-2-4-15(14)18-16(21)20-8-6-19(7-9-20)11-13-5-10-22-12-13/h1-5,10,12H,6-9,11H2,(H,18,21)/p+1
InChIKeyWVZRUQXXBMIFJT-UHFFFAOYSA-O
MW336.48 g/mol
LogP1.98
Rot. Bonds3

About N-(2-fluorophenyl)-4-(thiophen-3-ylmethyl)piperazin-4-ium-1-carbothioamide

N-(2-fluorophenyl)-4-(thiophen-3-ylmethyl)piperazin-4-ium-1-carbothioamide (PubChem CID 8564944) has the molecular formula C16H19FN3S2+ and a molecular weight of 336.48 g/mol. Its IUPAC name is N-(2-fluorophenyl)-4-(thiophen-3-ylmethyl)piperazin-4-ium-1-carbothioamide.

Molecular Properties

Compound NameN-(2-fluorophenyl)-4-(thiophen-3-ylmethyl)piperazin-4-ium-1-carbothioamide
PubChem CID8564944
Molecular FormulaC16H19FN3S2+
Molecular Weight336.48 g/mol
Exact Mass336.10
IUPAC NameN-(2-fluorophenyl)-4-(thiophen-3-ylmethyl)piperazin-4-ium-1-carbothioamide
SMILESFc1ccccc1NC(=S)N1CC[NH+](Cc2ccsc2)CC1
InChIInChI=1S/C16H18FN3S2/c17-14-3-1-2-4-15(14)18-16(21)20-8-6-19(7-9-20)11-13-5-10-22-12-13/h1-5,10,12H,6-9,11H2,(H,18,21)/p+1
InChIKeyWVZRUQXXBMIFJT-UHFFFAOYSA-O
XLogP1.98
TPSA19.71 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.48
LogP ≤ 51.98
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

N-(furan-2-ylmethyl)-4-(thiophen-3-ylmethyl)piperazin-4-ium-1-carbothioamide
CID 8564956
N-(2-fluorophenyl)morpholine-4-carbothioamide
CID 709147
N-(2-fluorophenyl)piperazine-1-carbothioamide
CID 82292486
4-benzyl-N-(4-chlorophenyl)piperazin-4-ium-1-carbothioamide
CID 3585498
1-benzofuran-2-yl-[4-(thiophen-3-ylmethyl)piperazin-4-ium-1-yl]methanone
CID 9180908
2-(2-phenylphenoxy)-1-[4-(thiophen-3-ylmethyl)piperazin-4-ium-1-yl]ethanone
CID 9180755
N-[(2S)-3-methyl-1-oxo-1-[4-(thiophen-3-ylmethyl)piperazin-4-ium-1-yl]butan-2-yl]-2-phenylacetamide
CID 9181064
N-[2-oxo-2-[4-(thiophen-3-ylmethyl)piperazin-4-ium-1-yl]ethyl]thiophene-2-carboxamide
CID 9180837
4-benzyl-N-(4-phenoxyphenyl)piperazin-4-ium-1-carbothioamide
CID 7237332
3-[(4-fluorophenyl)methyl]-N-(2-methoxyphenyl)-1,3-diazinan-3-ium-1-carbothioamide
CID 4095860
2-[4-(2-thiophen-3-ylacetyl)piperazin-1-ium-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 9429532
4-[(4-chlorophenyl)methyl]-N-methylpiperazin-4-ium-1-carbothioamide
CID 8696399

Frequently Asked Questions

What is the IUPAC name of N-(2-fluorophenyl)-4-(thiophen-3-ylmethyl)piperazin-4-ium-1-carbothioamide?
The IUPAC name of N-(2-fluorophenyl)-4-(thiophen-3-ylmethyl)piperazin-4-ium-1-carbothioamide (CID 8564944) is N-(2-fluorophenyl)-4-(thiophen-3-ylmethyl)piperazin-4-ium-1-carbothioamide.
What is the SMILES notation for N-(2-fluorophenyl)-4-(thiophen-3-ylmethyl)piperazin-4-ium-1-carbothioamide?
The canonical SMILES for N-(2-fluorophenyl)-4-(thiophen-3-ylmethyl)piperazin-4-ium-1-carbothioamide is Fc1ccccc1NC(=S)N1CC[NH+](Cc2ccsc2)CC1.
What is the InChIKey of N-(2-fluorophenyl)-4-(thiophen-3-ylmethyl)piperazin-4-ium-1-carbothioamide?
The InChIKey is WVZRUQXXBMIFJT-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H18FN3S2/c17-14-3-1-2-4-15(14)18-16(21)20-8-6-19(7-9-20)11-13-5-10-22-12-13/h1-5,10,12H,6-9,11H2,(H,18,21)/p+1.
What are the key properties of N-(2-fluorophenyl)-4-(thiophen-3-ylmethyl)piperazin-4-ium-1-carbothioamide?
N-(2-fluorophenyl)-4-(thiophen-3-ylmethyl)piperazin-4-ium-1-carbothioamide has a molecular weight of 336.48 g/mol, XLogP of 1.98, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-fluorophenyl)-4-(thiophen-3-ylmethyl)piperazin-4-ium-1-carbothioamide is sourced from PubChem (CID 8564944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).