N-[(4-fluorophenyl)methyl]-4-(thiophen-3-ylmethyl)piperazine-1-carbothioamide

C17H20FN3S2 — CID 8565034

IUPACN-[(4-fluorophenyl)methyl]-4-(thiophen-3-ylmethyl)piperazine-1-carbothioamide
SMILESFc1ccc(CNC(=S)N2CCN(Cc3ccsc3)CC2)cc1
InChIInChI=1S/C17H20FN3S2/c18-16-3-1-14(2-4-16)11-19-17(22)21-8-6-20(7-9-21)12-15-5-10-23-13-15/h1-5,10,13H,6-9,11-12H2,(H,19,22)
InChIKeyDHNYBJYXDAYIAE-UHFFFAOYSA-N
MW349.50 g/mol
LogP3.08
Rot. Bonds4

About N-[(4-fluorophenyl)methyl]-4-(thiophen-3-ylmethyl)piperazine-1-carbothioamide

N-[(4-fluorophenyl)methyl]-4-(thiophen-3-ylmethyl)piperazine-1-carbothioamide (PubChem CID 8565034) has the molecular formula C17H20FN3S2 and a molecular weight of 349.50 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-4-(thiophen-3-ylmethyl)piperazine-1-carbothioamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-4-(thiophen-3-ylmethyl)piperazine-1-carbothioamide
PubChem CID8565034
Molecular FormulaC17H20FN3S2
Molecular Weight349.50 g/mol
Exact Mass349.11
IUPAC NameN-[(4-fluorophenyl)methyl]-4-(thiophen-3-ylmethyl)piperazine-1-carbothioamide
SMILESFc1ccc(CNC(=S)N2CCN(Cc3ccsc3)CC2)cc1
InChIInChI=1S/C17H20FN3S2/c18-16-3-1-14(2-4-16)11-19-17(22)21-8-6-20(7-9-21)12-15-5-10-23-13-15/h1-5,10,13H,6-9,11-12H2,(H,19,22)
InChIKeyDHNYBJYXDAYIAE-UHFFFAOYSA-N
XLogP3.08
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.50
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-fluorophenyl)methyl]piperidine-1-carbothioamide
CID 19653683
[5-(4-fluorophenyl)furan-2-yl]-[4-(thiophen-3-ylmethyl)piperazin-1-yl]methanone
CID 9181680
4-(4-chlorophenyl)-N-[(4-fluorophenyl)methyl]piperazine-1-carbothioamide
CID 19654475
4-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]-N-[(4-fluorophenyl)methyl]piperazine-1-carbothioamide
CID 9240761
1-(4-fluorophenyl)sulfonyl-4-(thiophen-3-ylmethyl)piperazine
CID 770625
(3S)-3-(4-fluorophenyl)-1-(thiophen-3-ylmethyl)pyrrolidine
CID 95869700
1-(thiophen-3-ylmethyl)azetidine
CID 131087701
(2R)-N-(4-fluorophenyl)-2-[4-(thiophen-3-ylmethyl)piperazin-1-yl]propanamide
CID 30721681
4-benzyl-N'-methyl-N-(thiophen-3-ylmethyl)piperazine-1-carboximidamide;hydroiodide
CID 110959518
N-(4-tert-butylphenyl)-4-[(4-fluorophenyl)methyl]piperazine-1-carbothioamide
CID 4982600
4-benzyl-N-[(4-fluorophenyl)methyl]piperidine-1-carbothioamide
CID 17298095
1,4,7,10-tetrakis[(4-fluorophenyl)methyl]-1,4,7,10-tetrazacyclododecane
CID 102293981

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-4-(thiophen-3-ylmethyl)piperazine-1-carbothioamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-4-(thiophen-3-ylmethyl)piperazine-1-carbothioamide (CID 8565034) is N-[(4-fluorophenyl)methyl]-4-(thiophen-3-ylmethyl)piperazine-1-carbothioamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-4-(thiophen-3-ylmethyl)piperazine-1-carbothioamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-4-(thiophen-3-ylmethyl)piperazine-1-carbothioamide is Fc1ccc(CNC(=S)N2CCN(Cc3ccsc3)CC2)cc1.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-4-(thiophen-3-ylmethyl)piperazine-1-carbothioamide?
The InChIKey is DHNYBJYXDAYIAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN3S2/c18-16-3-1-14(2-4-16)11-19-17(22)21-8-6-20(7-9-21)12-15-5-10-23-13-15/h1-5,10,13H,6-9,11-12H2,(H,19,22).
What are the key properties of N-[(4-fluorophenyl)methyl]-4-(thiophen-3-ylmethyl)piperazine-1-carbothioamide?
N-[(4-fluorophenyl)methyl]-4-(thiophen-3-ylmethyl)piperazine-1-carbothioamide has a molecular weight of 349.50 g/mol, XLogP of 3.08, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-4-(thiophen-3-ylmethyl)piperazine-1-carbothioamide is sourced from PubChem (CID 8565034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).