4-(4-butan-2-ylpiperazin-1-yl)-2-fluorobenzenecarbothioamide

C15H22FN3S — CID 115368269

IUPAC4-(4-butan-2-ylpiperazin-1-yl)-2-fluorobenzenecarbothioamide
SMILESCCC(C)N1CCN(c2ccc(C(N)=S)c(F)c2)CC1
InChIInChI=1S/C15H22FN3S/c1-3-11(2)18-6-8-19(9-7-18)12-4-5-13(15(17)20)14(16)10-12/h4-5,10-11H,3,6-9H2,1-2H3,(H2,17,20)
InChIKeyMTYQEAYRJBYPJY-UHFFFAOYSA-N
MW295.43 g/mol
LogP2.38
Rot. Bonds4

About 4-(4-butan-2-ylpiperazin-1-yl)-2-fluorobenzenecarbothioamide

4-(4-butan-2-ylpiperazin-1-yl)-2-fluorobenzenecarbothioamide (PubChem CID 115368269) has the molecular formula C15H22FN3S and a molecular weight of 295.43 g/mol. Its IUPAC name is 4-(4-butan-2-ylpiperazin-1-yl)-2-fluorobenzenecarbothioamide.

Molecular Properties

Compound Name4-(4-butan-2-ylpiperazin-1-yl)-2-fluorobenzenecarbothioamide
PubChem CID115368269
Molecular FormulaC15H22FN3S
Molecular Weight295.43 g/mol
Exact Mass295.15
IUPAC Name4-(4-butan-2-ylpiperazin-1-yl)-2-fluorobenzenecarbothioamide
SMILESCCC(C)N1CCN(c2ccc(C(N)=S)c(F)c2)CC1
InChIInChI=1S/C15H22FN3S/c1-3-11(2)18-6-8-19(9-7-18)12-4-5-13(15(17)20)14(16)10-12/h4-5,10-11H,3,6-9H2,1-2H3,(H2,17,20)
InChIKeyMTYQEAYRJBYPJY-UHFFFAOYSA-N
XLogP2.38
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 ≤ 52.38
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-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]benzenecarbothioamide
CID 115368294
2-fluoro-4-[4-(hydroxymethyl)piperidin-1-yl]benzenecarbothioamide
CID 113295802
5-bromo-2-(4-butan-2-ylpiperazin-1-yl)benzenecarbothioamide
CID 114891714
4-(4-butan-2-ylpiperazin-1-yl)-2-chlorobenzenecarboximidamide
CID 62947534
2-fluoro-4-(1-oxo-1,4-thiazinan-4-yl)benzenecarbothioamide
CID 113295859
3-(4-butan-2-ylpiperazin-1-yl)pyridazine-4-carbothioamide
CID 80511238
2-bromo-4-(4-propan-2-ylpiperazin-1-yl)benzenecarbothioamide
CID 107277398
2-fluoro-4-[4-(trifluoromethyl)piperidin-1-yl]benzenecarbothioamide
CID 115368420
4-(4-butan-2-ylpiperazin-1-yl)phenol;dihydrobromide
CID 20519340
4-(2,6-dimethylmorpholin-4-yl)-2-fluorobenzenecarbothioamide
CID 113295776
4-[(4-butan-2-ylpiperazin-1-yl)methyl]-3-fluorobenzenecarbothioamide
CID 62772277
4-(butan-2-ylamino)-2-fluorobenzenecarbothioamide
CID 115367722

Frequently Asked Questions

What is the IUPAC name of 4-(4-butan-2-ylpiperazin-1-yl)-2-fluorobenzenecarbothioamide?
The IUPAC name of 4-(4-butan-2-ylpiperazin-1-yl)-2-fluorobenzenecarbothioamide (CID 115368269) is 4-(4-butan-2-ylpiperazin-1-yl)-2-fluorobenzenecarbothioamide.
What is the SMILES notation for 4-(4-butan-2-ylpiperazin-1-yl)-2-fluorobenzenecarbothioamide?
The canonical SMILES for 4-(4-butan-2-ylpiperazin-1-yl)-2-fluorobenzenecarbothioamide is CCC(C)N1CCN(c2ccc(C(N)=S)c(F)c2)CC1.
What is the InChIKey of 4-(4-butan-2-ylpiperazin-1-yl)-2-fluorobenzenecarbothioamide?
The InChIKey is MTYQEAYRJBYPJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22FN3S/c1-3-11(2)18-6-8-19(9-7-18)12-4-5-13(15(17)20)14(16)10-12/h4-5,10-11H,3,6-9H2,1-2H3,(H2,17,20).
What are the key properties of 4-(4-butan-2-ylpiperazin-1-yl)-2-fluorobenzenecarbothioamide?
4-(4-butan-2-ylpiperazin-1-yl)-2-fluorobenzenecarbothioamide has a molecular weight of 295.43 g/mol, XLogP of 2.38, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-butan-2-ylpiperazin-1-yl)-2-fluorobenzenecarbothioamide is sourced from PubChem (CID 115368269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).