5-fluoro-2-(3,4,5-trimethylpiperazin-1-yl)benzenecarbothioamide

C14H20FN3S — CID 114536995

IUPAC5-fluoro-2-(3,4,5-trimethylpiperazin-1-yl)benzenecarbothioamide
SMILESCC1CN(c2ccc(F)cc2C(N)=S)CC(C)N1C
InChIInChI=1S/C14H20FN3S/c1-9-7-18(8-10(2)17(9)3)13-5-4-11(15)6-12(13)14(16)19/h4-6,9-10H,7-8H2,1-3H3,(H2,16,19)
InChIKeyKKFXAMWRHLSDCD-UHFFFAOYSA-N
MW281.40 g/mol
LogP1.99
Rot. Bonds2

About 5-fluoro-2-(3,4,5-trimethylpiperazin-1-yl)benzenecarbothioamide

5-fluoro-2-(3,4,5-trimethylpiperazin-1-yl)benzenecarbothioamide (PubChem CID 114536995) has the molecular formula C14H20FN3S and a molecular weight of 281.40 g/mol. Its IUPAC name is 5-fluoro-2-(3,4,5-trimethylpiperazin-1-yl)benzenecarbothioamide.

Molecular Properties

Compound Name5-fluoro-2-(3,4,5-trimethylpiperazin-1-yl)benzenecarbothioamide
PubChem CID114536995
Molecular FormulaC14H20FN3S
Molecular Weight281.40 g/mol
Exact Mass281.14
IUPAC Name5-fluoro-2-(3,4,5-trimethylpiperazin-1-yl)benzenecarbothioamide
SMILESCC1CN(c2ccc(F)cc2C(N)=S)CC(C)N1C
InChIInChI=1S/C14H20FN3S/c1-9-7-18(8-10(2)17(9)3)13-5-4-11(15)6-12(13)14(16)19/h4-6,9-10H,7-8H2,1-3H3,(H2,16,19)
InChIKeyKKFXAMWRHLSDCD-UHFFFAOYSA-N
XLogP1.99
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
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-(azocan-1-yl)-5-fluorobenzenecarbothioamide
CID 63675049
2-[3-(dimethylamino)pyrrolidin-1-yl]-5-fluorobenzenecarbothioamide
CID 63673755
(1R)-1-[5-fluoro-2-(3,4,5-trimethylpiperazin-1-yl)phenyl]ethanamine
CID 104937427
2-fluoro-6-(3,4,5-trimethylpiperazin-1-yl)benzenecarbothioamide
CID 114536984
5-fluoro-2-[4-(hydroxymethyl)piperidin-1-yl]benzenecarbothioamide
CID 63673694
5-fluoro-2-[4-(methoxymethyl)piperidin-1-yl]benzenecarbothioamide
CID 63978435
5-fluoro-2-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]benzenecarbothioamide
CID 114776979
5-fluoro-2-(4-hydroxy-4-methylazepan-1-yl)benzenecarbothioamide
CID 107404624
2-(3-azaspiro[5.5]undecan-3-yl)-5-fluorobenzenecarbothioamide
CID 63672722
5-fluoro-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]benzenecarbothioamide
CID 63673242
2-(2,6-dimethylmorpholin-4-yl)-5-fluoro-N'-hydroxybenzenecarboximidamide
CID 77004286
methyl 2-[4-(2-carbamothioyl-4-fluorophenyl)morpholin-2-yl]acetate
CID 115534921

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-(3,4,5-trimethylpiperazin-1-yl)benzenecarbothioamide?
The IUPAC name of 5-fluoro-2-(3,4,5-trimethylpiperazin-1-yl)benzenecarbothioamide (CID 114536995) is 5-fluoro-2-(3,4,5-trimethylpiperazin-1-yl)benzenecarbothioamide.
What is the SMILES notation for 5-fluoro-2-(3,4,5-trimethylpiperazin-1-yl)benzenecarbothioamide?
The canonical SMILES for 5-fluoro-2-(3,4,5-trimethylpiperazin-1-yl)benzenecarbothioamide is CC1CN(c2ccc(F)cc2C(N)=S)CC(C)N1C.
What is the InChIKey of 5-fluoro-2-(3,4,5-trimethylpiperazin-1-yl)benzenecarbothioamide?
The InChIKey is KKFXAMWRHLSDCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FN3S/c1-9-7-18(8-10(2)17(9)3)13-5-4-11(15)6-12(13)14(16)19/h4-6,9-10H,7-8H2,1-3H3,(H2,16,19).
What are the key properties of 5-fluoro-2-(3,4,5-trimethylpiperazin-1-yl)benzenecarbothioamide?
5-fluoro-2-(3,4,5-trimethylpiperazin-1-yl)benzenecarbothioamide has a molecular weight of 281.40 g/mol, XLogP of 1.99, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-(3,4,5-trimethylpiperazin-1-yl)benzenecarbothioamide is sourced from PubChem (CID 114536995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).