3-[(4-ethyl-3-methylpiperazin-1-yl)methyl]-2-fluorobenzenecarbothioamide

C15H22FN3S — CID 107115581

IUPAC3-[(4-ethyl-3-methylpiperazin-1-yl)methyl]-2-fluorobenzenecarbothioamide
SMILESCCN1CCN(Cc2cccc(C(N)=S)c2F)CC1C
InChIInChI=1S/C15H22FN3S/c1-3-19-8-7-18(9-11(19)2)10-12-5-4-6-13(14(12)16)15(17)20/h4-6,11H,3,7-10H2,1-2H3,(H2,17,20)
InChIKeyDVJWCKYMCWPEQH-UHFFFAOYSA-N
MW295.43 g/mol
LogP1.99
Rot. Bonds4

About 3-[(4-ethyl-3-methylpiperazin-1-yl)methyl]-2-fluorobenzenecarbothioamide

3-[(4-ethyl-3-methylpiperazin-1-yl)methyl]-2-fluorobenzenecarbothioamide (PubChem CID 107115581) has the molecular formula C15H22FN3S and a molecular weight of 295.43 g/mol. Its IUPAC name is 3-[(4-ethyl-3-methylpiperazin-1-yl)methyl]-2-fluorobenzenecarbothioamide.

Molecular Properties

Compound Name3-[(4-ethyl-3-methylpiperazin-1-yl)methyl]-2-fluorobenzenecarbothioamide
PubChem CID107115581
Molecular FormulaC15H22FN3S
Molecular Weight295.43 g/mol
Exact Mass295.15
IUPAC Name3-[(4-ethyl-3-methylpiperazin-1-yl)methyl]-2-fluorobenzenecarbothioamide
SMILESCCN1CCN(Cc2cccc(C(N)=S)c2F)CC1C
InChIInChI=1S/C15H22FN3S/c1-3-19-8-7-18(9-11(19)2)10-12-5-4-6-13(14(12)16)15(17)20/h4-6,11H,3,7-10H2,1-2H3,(H2,17,20)
InChIKeyDVJWCKYMCWPEQH-UHFFFAOYSA-N
XLogP1.99
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.43
LogP ≤ 51.99
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

2-fluoro-3-[(3-hydroxy-4-methylpiperidin-1-yl)methyl]benzenecarbothioamide
CID 107115736
2-fluoro-3-[(3-propan-2-ylpyrrolidin-1-yl)methyl]benzenecarbothioamide
CID 107115694
3-[(4-acetylpiperazin-1-yl)methyl]-2-fluorobenzenecarbothioamide
CID 107115292
2-fluoro-3-[(4-propylpiperidin-1-yl)methyl]benzenecarbothioamide
CID 107115536
3-[(3,3-diethylpyrrolidin-1-yl)methyl]-2-fluorobenzenecarbothioamide
CID 107115651
2-fluoro-3-[[2-(hydroxymethyl)morpholin-4-yl]methyl]benzenecarbothioamide
CID 107115660
2-[(4-ethylpiperazin-1-yl)methyl]benzenecarbothioamide
CID 24710954
3-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-2-fluorobenzenecarbothioamide
CID 107455232
2-[(4-ethyl-3-methylpiperazin-1-yl)methyl]-5-fluorobenzoic acid
CID 63619708
N-[[2-[(4-ethyl-3-methylpiperazin-1-yl)methyl]phenyl]methyl]propan-2-amine
CID 63620144
[4-[(4-ethyl-3-methylpiperazin-1-yl)methyl]-3-fluorophenyl]boronic acid
CID 63635022
2-[(4-propylpiperazin-1-yl)methyl]benzenecarbothioamide
CID 24689710

Frequently Asked Questions

What is the IUPAC name of 3-[(4-ethyl-3-methylpiperazin-1-yl)methyl]-2-fluorobenzenecarbothioamide?
The IUPAC name of 3-[(4-ethyl-3-methylpiperazin-1-yl)methyl]-2-fluorobenzenecarbothioamide (CID 107115581) is 3-[(4-ethyl-3-methylpiperazin-1-yl)methyl]-2-fluorobenzenecarbothioamide.
What is the SMILES notation for 3-[(4-ethyl-3-methylpiperazin-1-yl)methyl]-2-fluorobenzenecarbothioamide?
The canonical SMILES for 3-[(4-ethyl-3-methylpiperazin-1-yl)methyl]-2-fluorobenzenecarbothioamide is CCN1CCN(Cc2cccc(C(N)=S)c2F)CC1C.
What is the InChIKey of 3-[(4-ethyl-3-methylpiperazin-1-yl)methyl]-2-fluorobenzenecarbothioamide?
The InChIKey is DVJWCKYMCWPEQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22FN3S/c1-3-19-8-7-18(9-11(19)2)10-12-5-4-6-13(14(12)16)15(17)20/h4-6,11H,3,7-10H2,1-2H3,(H2,17,20).
What are the key properties of 3-[(4-ethyl-3-methylpiperazin-1-yl)methyl]-2-fluorobenzenecarbothioamide?
3-[(4-ethyl-3-methylpiperazin-1-yl)methyl]-2-fluorobenzenecarbothioamide has a molecular weight of 295.43 g/mol, XLogP of 1.99, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-ethyl-3-methylpiperazin-1-yl)methyl]-2-fluorobenzenecarbothioamide is sourced from PubChem (CID 107115581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).