3,5-difluoro-4-(3,3,4-trimethylpiperazin-1-yl)benzenecarbothioamide

C14H19F2N3S — CID 81286661

IUPAC3,5-difluoro-4-(3,3,4-trimethylpiperazin-1-yl)benzenecarbothioamide
SMILESCN1CCN(c2c(F)cc(C(N)=S)cc2F)CC1(C)C
InChIInChI=1S/C14H19F2N3S/c1-14(2)8-19(5-4-18(14)3)12-10(15)6-9(13(17)20)7-11(12)16/h6-7H,4-5,8H2,1-3H3,(H2,17,20)
InChIKeyFUWCVVMCVUGVKS-UHFFFAOYSA-N
MW299.39 g/mol
LogP2.13
Rot. Bonds2

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

3,5-difluoro-4-(3,3,4-trimethylpiperazin-1-yl)benzenecarbothioamide (PubChem CID 81286661) has the molecular formula C14H19F2N3S and a molecular weight of 299.39 g/mol. Its IUPAC name is 3,5-difluoro-4-(3,3,4-trimethylpiperazin-1-yl)benzenecarbothioamide.

Molecular Properties

Compound Name3,5-difluoro-4-(3,3,4-trimethylpiperazin-1-yl)benzenecarbothioamide
PubChem CID81286661
Molecular FormulaC14H19F2N3S
Molecular Weight299.39 g/mol
Exact Mass299.13
IUPAC Name3,5-difluoro-4-(3,3,4-trimethylpiperazin-1-yl)benzenecarbothioamide
SMILESCN1CCN(c2c(F)cc(C(N)=S)cc2F)CC1(C)C
InChIInChI=1S/C14H19F2N3S/c1-14(2)8-19(5-4-18(14)3)12-10(15)6-9(13(17)20)7-11(12)16/h6-7H,4-5,8H2,1-3H3,(H2,17,20)
InChIKeyFUWCVVMCVUGVKS-UHFFFAOYSA-N
XLogP2.13
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.39
LogP ≤ 52.13
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

3,5-difluoro-4-(3,3,4-trimethylpiperazin-1-yl)aniline
CID 55217146
1-(4-carbamothioyl-2,6-difluorophenyl)-N,3-dimethylpyrrolidine-3-carboxamide
CID 106318501
3-fluoro-4-[(3,3,4-trimethylpiperazin-1-yl)methyl]benzenecarbothioamide
CID 63609889
3,5-difluoro-4-(4-hydroxypiperidin-1-yl)benzenecarbothioamide
CID 81286345
3,5-difluoro-4-(4-propan-2-ylpiperidin-1-yl)benzenecarbothioamide
CID 103495699
3,5-difluoro-4-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)benzenecarbothioamide
CID 81286105
3,5-difluoro-4-(3-methoxypyrrolidin-1-yl)benzenecarbothioamide
CID 103533656
3-fluoro-2-(3,3,4-trimethylpiperazin-1-yl)benzaldehyde
CID 114067125
[3-fluoro-4-(3,3,4-trimethylpiperazin-1-yl)phenyl]methanamine
CID 55216553
3,5-difluoro-4-(2-methylmorpholin-4-yl)benzenecarbothioamide
CID 81286432
5-fluoro-4-methyl-2-(3,3,4-trimethylpiperazin-1-yl)aniline
CID 103590404
4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-3,5-difluorobenzenecarbothioamide
CID 115559950

Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-4-(3,3,4-trimethylpiperazin-1-yl)benzenecarbothioamide?
The IUPAC name of 3,5-difluoro-4-(3,3,4-trimethylpiperazin-1-yl)benzenecarbothioamide (CID 81286661) is 3,5-difluoro-4-(3,3,4-trimethylpiperazin-1-yl)benzenecarbothioamide.
What is the SMILES notation for 3,5-difluoro-4-(3,3,4-trimethylpiperazin-1-yl)benzenecarbothioamide?
The canonical SMILES for 3,5-difluoro-4-(3,3,4-trimethylpiperazin-1-yl)benzenecarbothioamide is CN1CCN(c2c(F)cc(C(N)=S)cc2F)CC1(C)C.
What is the InChIKey of 3,5-difluoro-4-(3,3,4-trimethylpiperazin-1-yl)benzenecarbothioamide?
The InChIKey is FUWCVVMCVUGVKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F2N3S/c1-14(2)8-19(5-4-18(14)3)12-10(15)6-9(13(17)20)7-11(12)16/h6-7H,4-5,8H2,1-3H3,(H2,17,20).
What are the key properties of 3,5-difluoro-4-(3,3,4-trimethylpiperazin-1-yl)benzenecarbothioamide?
3,5-difluoro-4-(3,3,4-trimethylpiperazin-1-yl)benzenecarbothioamide has a molecular weight of 299.39 g/mol, XLogP of 2.13, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-4-(3,3,4-trimethylpiperazin-1-yl)benzenecarbothioamide is sourced from PubChem (CID 81286661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).