5-chloro-2-(2,2-dimethyl-3-oxopiperazin-1-yl)benzenecarbothioamide

C13H16ClN3OS — CID 63606090

IUPAC5-chloro-2-(2,2-dimethyl-3-oxopiperazin-1-yl)benzenecarbothioamide
SMILESCC1(C)C(=O)NCCN1c1ccc(Cl)cc1C(N)=S
InChIInChI=1S/C13H16ClN3OS/c1-13(2)12(18)16-5-6-17(13)10-4-3-8(14)7-9(10)11(15)19/h3-4,7H,5-6H2,1-2H3,(H2,15,19)(H,16,18)
InChIKeyAFHGFFZWAJVYEC-UHFFFAOYSA-N
MW297.81 g/mol
LogP1.69
Rot. Bonds2

About 5-chloro-2-(2,2-dimethyl-3-oxopiperazin-1-yl)benzenecarbothioamide

5-chloro-2-(2,2-dimethyl-3-oxopiperazin-1-yl)benzenecarbothioamide (PubChem CID 63606090) has the molecular formula C13H16ClN3OS and a molecular weight of 297.81 g/mol. Its IUPAC name is 5-chloro-2-(2,2-dimethyl-3-oxopiperazin-1-yl)benzenecarbothioamide.

Molecular Properties

Compound Name5-chloro-2-(2,2-dimethyl-3-oxopiperazin-1-yl)benzenecarbothioamide
PubChem CID63606090
Molecular FormulaC13H16ClN3OS
Molecular Weight297.81 g/mol
Exact Mass297.07
IUPAC Name5-chloro-2-(2,2-dimethyl-3-oxopiperazin-1-yl)benzenecarbothioamide
SMILESCC1(C)C(=O)NCCN1c1ccc(Cl)cc1C(N)=S
InChIInChI=1S/C13H16ClN3OS/c1-13(2)12(18)16-5-6-17(13)10-4-3-8(14)7-9(10)11(15)19/h3-4,7H,5-6H2,1-2H3,(H2,15,19)(H,16,18)
InChIKeyAFHGFFZWAJVYEC-UHFFFAOYSA-N
XLogP1.69
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.81
LogP ≤ 51.69
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 5-chloro-2-(2,2-dimethyl-3-oxopiperazin-1-yl)benzenecarbothioamide?
The IUPAC name of 5-chloro-2-(2,2-dimethyl-3-oxopiperazin-1-yl)benzenecarbothioamide (CID 63606090) is 5-chloro-2-(2,2-dimethyl-3-oxopiperazin-1-yl)benzenecarbothioamide.
What is the SMILES notation for 5-chloro-2-(2,2-dimethyl-3-oxopiperazin-1-yl)benzenecarbothioamide?
The canonical SMILES for 5-chloro-2-(2,2-dimethyl-3-oxopiperazin-1-yl)benzenecarbothioamide is CC1(C)C(=O)NCCN1c1ccc(Cl)cc1C(N)=S.
What is the InChIKey of 5-chloro-2-(2,2-dimethyl-3-oxopiperazin-1-yl)benzenecarbothioamide?
The InChIKey is AFHGFFZWAJVYEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3OS/c1-13(2)12(18)16-5-6-17(13)10-4-3-8(14)7-9(10)11(15)19/h3-4,7H,5-6H2,1-2H3,(H2,15,19)(H,16,18).
What are the key properties of 5-chloro-2-(2,2-dimethyl-3-oxopiperazin-1-yl)benzenecarbothioamide?
5-chloro-2-(2,2-dimethyl-3-oxopiperazin-1-yl)benzenecarbothioamide has a molecular weight of 297.81 g/mol, XLogP of 1.69, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(2,2-dimethyl-3-oxopiperazin-1-yl)benzenecarbothioamide is sourced from PubChem (CID 63606090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).