2-[(2,2-dimethyl-3-oxopiperazin-1-yl)methyl]-4-fluorobenzenecarbothioamide

C14H18FN3OS — CID 64765611

IUPAC2-[(2,2-dimethyl-3-oxopiperazin-1-yl)methyl]-4-fluorobenzenecarbothioamide
SMILESCC1(C)C(=O)NCCN1Cc1cc(F)ccc1C(N)=S
InChIInChI=1S/C14H18FN3OS/c1-14(2)13(19)17-5-6-18(14)8-9-7-10(15)3-4-11(9)12(16)20/h3-4,7H,5-6,8H2,1-2H3,(H2,16,20)(H,17,19)
InChIKeyJTIQISZPKWPCNT-UHFFFAOYSA-N
MW295.38 g/mol
LogP1.17
Rot. Bonds3

About 2-[(2,2-dimethyl-3-oxopiperazin-1-yl)methyl]-4-fluorobenzenecarbothioamide

2-[(2,2-dimethyl-3-oxopiperazin-1-yl)methyl]-4-fluorobenzenecarbothioamide (PubChem CID 64765611) has the molecular formula C14H18FN3OS and a molecular weight of 295.38 g/mol. Its IUPAC name is 2-[(2,2-dimethyl-3-oxopiperazin-1-yl)methyl]-4-fluorobenzenecarbothioamide.

Molecular Properties

Compound Name2-[(2,2-dimethyl-3-oxopiperazin-1-yl)methyl]-4-fluorobenzenecarbothioamide
PubChem CID64765611
Molecular FormulaC14H18FN3OS
Molecular Weight295.38 g/mol
Exact Mass295.12
IUPAC Name2-[(2,2-dimethyl-3-oxopiperazin-1-yl)methyl]-4-fluorobenzenecarbothioamide
SMILESCC1(C)C(=O)NCCN1Cc1cc(F)ccc1C(N)=S
InChIInChI=1S/C14H18FN3OS/c1-14(2)13(19)17-5-6-18(14)8-9-7-10(15)3-4-11(9)12(16)20/h3-4,7H,5-6,8H2,1-2H3,(H2,16,20)(H,17,19)
InChIKeyJTIQISZPKWPCNT-UHFFFAOYSA-N
XLogP1.17
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,2-dimethyl-3-oxopiperazin-1-yl)methyl]-4-fluorobenzenecarbothioamide?
The IUPAC name of 2-[(2,2-dimethyl-3-oxopiperazin-1-yl)methyl]-4-fluorobenzenecarbothioamide (CID 64765611) is 2-[(2,2-dimethyl-3-oxopiperazin-1-yl)methyl]-4-fluorobenzenecarbothioamide.
What is the SMILES notation for 2-[(2,2-dimethyl-3-oxopiperazin-1-yl)methyl]-4-fluorobenzenecarbothioamide?
The canonical SMILES for 2-[(2,2-dimethyl-3-oxopiperazin-1-yl)methyl]-4-fluorobenzenecarbothioamide is CC1(C)C(=O)NCCN1Cc1cc(F)ccc1C(N)=S.
What is the InChIKey of 2-[(2,2-dimethyl-3-oxopiperazin-1-yl)methyl]-4-fluorobenzenecarbothioamide?
The InChIKey is JTIQISZPKWPCNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FN3OS/c1-14(2)13(19)17-5-6-18(14)8-9-7-10(15)3-4-11(9)12(16)20/h3-4,7H,5-6,8H2,1-2H3,(H2,16,20)(H,17,19).
What are the key properties of 2-[(2,2-dimethyl-3-oxopiperazin-1-yl)methyl]-4-fluorobenzenecarbothioamide?
2-[(2,2-dimethyl-3-oxopiperazin-1-yl)methyl]-4-fluorobenzenecarbothioamide has a molecular weight of 295.38 g/mol, XLogP of 1.17, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,2-dimethyl-3-oxopiperazin-1-yl)methyl]-4-fluorobenzenecarbothioamide is sourced from PubChem (CID 64765611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).