3-chloro-4-(4-methyl-3-oxopiperazin-1-yl)benzenecarbothioamide

C12H14ClN3OS — CID 64695893

IUPAC3-chloro-4-(4-methyl-3-oxopiperazin-1-yl)benzenecarbothioamide
SMILESCN1CCN(c2ccc(C(N)=S)cc2Cl)CC1=O
InChIInChI=1S/C12H14ClN3OS/c1-15-4-5-16(7-11(15)17)10-3-2-8(12(14)18)6-9(10)13/h2-3,6H,4-5,7H2,1H3,(H2,14,18)
InChIKeyFPUUMRLMALVURU-UHFFFAOYSA-N
MW283.78 g/mol
LogP1.25
Rot. Bonds2

About 3-chloro-4-(4-methyl-3-oxopiperazin-1-yl)benzenecarbothioamide

3-chloro-4-(4-methyl-3-oxopiperazin-1-yl)benzenecarbothioamide (PubChem CID 64695893) has the molecular formula C12H14ClN3OS and a molecular weight of 283.78 g/mol. Its IUPAC name is 3-chloro-4-(4-methyl-3-oxopiperazin-1-yl)benzenecarbothioamide.

Molecular Properties

Compound Name3-chloro-4-(4-methyl-3-oxopiperazin-1-yl)benzenecarbothioamide
PubChem CID64695893
Molecular FormulaC12H14ClN3OS
Molecular Weight283.78 g/mol
Exact Mass283.05
IUPAC Name3-chloro-4-(4-methyl-3-oxopiperazin-1-yl)benzenecarbothioamide
SMILESCN1CCN(c2ccc(C(N)=S)cc2Cl)CC1=O
InChIInChI=1S/C12H14ClN3OS/c1-15-4-5-16(7-11(15)17)10-3-2-8(12(14)18)6-9(10)13/h2-3,6H,4-5,7H2,1H3,(H2,14,18)
InChIKeyFPUUMRLMALVURU-UHFFFAOYSA-N
XLogP1.25
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.78
LogP ≤ 51.25
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

4-(4-acetyl-2-chlorophenyl)-1-methylpiperazin-2-one
CID 64693225
2-chloro-6-(4-methyl-3-oxopiperazin-1-yl)benzenecarbothioamide
CID 64695491
4-[4-(1-aminoethyl)-2-chlorophenyl]-1-methylpiperazin-2-one
CID 64695306
3-chloro-4-(4-propylpiperazin-1-yl)benzenecarbothioamide
CID 63087443
3-chloro-4-piperidin-1-ylbenzenecarbothioamide
CID 63087102
3-chloro-4-(2-oxopiperidin-1-yl)benzenecarbothioamide
CID 114003528
3-chloro-4-(4-methyl-2,6-dioxopiperidin-1-yl)benzenecarbothioamide
CID 107808771
4-amino-3-(4-methyl-3-oxopiperazin-1-yl)benzoic acid
CID 82795949
3-chloro-4-(3-ethyl-4-methylpiperazin-1-yl)benzenecarbothioamide
CID 63620501
2-chloro-6-(4-methyl-3-oxo-1,4-diazepan-1-yl)benzenecarbothioamide
CID 102889111
3-chloro-4-(4-hydroxypiperidin-1-yl)benzenecarbothioamide
CID 63086939
4-(2-amino-5-chlorophenyl)-1-methylpiperazin-2-one
CID 115469047

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(4-methyl-3-oxopiperazin-1-yl)benzenecarbothioamide?
The IUPAC name of 3-chloro-4-(4-methyl-3-oxopiperazin-1-yl)benzenecarbothioamide (CID 64695893) is 3-chloro-4-(4-methyl-3-oxopiperazin-1-yl)benzenecarbothioamide.
What is the SMILES notation for 3-chloro-4-(4-methyl-3-oxopiperazin-1-yl)benzenecarbothioamide?
The canonical SMILES for 3-chloro-4-(4-methyl-3-oxopiperazin-1-yl)benzenecarbothioamide is CN1CCN(c2ccc(C(N)=S)cc2Cl)CC1=O.
What is the InChIKey of 3-chloro-4-(4-methyl-3-oxopiperazin-1-yl)benzenecarbothioamide?
The InChIKey is FPUUMRLMALVURU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3OS/c1-15-4-5-16(7-11(15)17)10-3-2-8(12(14)18)6-9(10)13/h2-3,6H,4-5,7H2,1H3,(H2,14,18).
What are the key properties of 3-chloro-4-(4-methyl-3-oxopiperazin-1-yl)benzenecarbothioamide?
3-chloro-4-(4-methyl-3-oxopiperazin-1-yl)benzenecarbothioamide has a molecular weight of 283.78 g/mol, XLogP of 1.25, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(4-methyl-3-oxopiperazin-1-yl)benzenecarbothioamide is sourced from PubChem (CID 64695893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).