3-fluoro-4-(2-methyl-3-oxopiperazin-1-yl)benzenecarbothioamide

C12H14FN3OS — CID 63605922

IUPAC3-fluoro-4-(2-methyl-3-oxopiperazin-1-yl)benzenecarbothioamide
SMILESCC1C(=O)NCCN1c1ccc(C(N)=S)cc1F
InChIInChI=1S/C12H14FN3OS/c1-7-12(17)15-4-5-16(7)10-3-2-8(11(14)18)6-9(10)13/h2-3,6-7H,4-5H2,1H3,(H2,14,18)(H,15,17)
InChIKeyKMXBQLOVCJNFIS-UHFFFAOYSA-N
MW267.33 g/mol
LogP0.78
Rot. Bonds2

About 3-fluoro-4-(2-methyl-3-oxopiperazin-1-yl)benzenecarbothioamide

3-fluoro-4-(2-methyl-3-oxopiperazin-1-yl)benzenecarbothioamide (PubChem CID 63605922) has the molecular formula C12H14FN3OS and a molecular weight of 267.33 g/mol. Its IUPAC name is 3-fluoro-4-(2-methyl-3-oxopiperazin-1-yl)benzenecarbothioamide.

Molecular Properties

Compound Name3-fluoro-4-(2-methyl-3-oxopiperazin-1-yl)benzenecarbothioamide
PubChem CID63605922
Molecular FormulaC12H14FN3OS
Molecular Weight267.33 g/mol
Exact Mass267.08
IUPAC Name3-fluoro-4-(2-methyl-3-oxopiperazin-1-yl)benzenecarbothioamide
SMILESCC1C(=O)NCCN1c1ccc(C(N)=S)cc1F
InChIInChI=1S/C12H14FN3OS/c1-7-12(17)15-4-5-16(7)10-3-2-8(11(14)18)6-9(10)13/h2-3,6-7H,4-5H2,1H3,(H2,14,18)(H,15,17)
InChIKeyKMXBQLOVCJNFIS-UHFFFAOYSA-N
XLogP0.78
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 50.78
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 3-fluoro-4-(2-methyl-3-oxopiperazin-1-yl)benzenecarbothioamide?
The IUPAC name of 3-fluoro-4-(2-methyl-3-oxopiperazin-1-yl)benzenecarbothioamide (CID 63605922) is 3-fluoro-4-(2-methyl-3-oxopiperazin-1-yl)benzenecarbothioamide.
What is the SMILES notation for 3-fluoro-4-(2-methyl-3-oxopiperazin-1-yl)benzenecarbothioamide?
The canonical SMILES for 3-fluoro-4-(2-methyl-3-oxopiperazin-1-yl)benzenecarbothioamide is CC1C(=O)NCCN1c1ccc(C(N)=S)cc1F.
What is the InChIKey of 3-fluoro-4-(2-methyl-3-oxopiperazin-1-yl)benzenecarbothioamide?
The InChIKey is KMXBQLOVCJNFIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FN3OS/c1-7-12(17)15-4-5-16(7)10-3-2-8(11(14)18)6-9(10)13/h2-3,6-7H,4-5H2,1H3,(H2,14,18)(H,15,17).
What are the key properties of 3-fluoro-4-(2-methyl-3-oxopiperazin-1-yl)benzenecarbothioamide?
3-fluoro-4-(2-methyl-3-oxopiperazin-1-yl)benzenecarbothioamide has a molecular weight of 267.33 g/mol, XLogP of 0.78, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-(2-methyl-3-oxopiperazin-1-yl)benzenecarbothioamide is sourced from PubChem (CID 63605922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).