3-chloro-4-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)benzenecarbothioamide

C13H14ClN3O2S — CID 66075030

IUPAC3-chloro-4-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)benzenecarbothioamide
SMILESCC1(C)C(=O)NC(=O)CN1c1ccc(C(N)=S)cc1Cl
InChIInChI=1S/C13H14ClN3O2S/c1-13(2)12(19)16-10(18)6-17(13)9-4-3-7(11(15)20)5-8(9)14/h3-5H,6H2,1-2H3,(H2,15,20)(H,16,18,19)
InChIKeyYITFAICUONBUIN-UHFFFAOYSA-N
MW311.79 g/mol
LogP1.22
Rot. Bonds2

About 3-chloro-4-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)benzenecarbothioamide

3-chloro-4-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)benzenecarbothioamide (PubChem CID 66075030) has the molecular formula C13H14ClN3O2S and a molecular weight of 311.79 g/mol. Its IUPAC name is 3-chloro-4-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)benzenecarbothioamide.

Molecular Properties

Compound Name3-chloro-4-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)benzenecarbothioamide
PubChem CID66075030
Molecular FormulaC13H14ClN3O2S
Molecular Weight311.79 g/mol
Exact Mass311.05
IUPAC Name3-chloro-4-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)benzenecarbothioamide
SMILESCC1(C)C(=O)NC(=O)CN1c1ccc(C(N)=S)cc1Cl
InChIInChI=1S/C13H14ClN3O2S/c1-13(2)12(19)16-10(18)6-17(13)9-4-3-7(11(15)20)5-8(9)14/h3-5H,6H2,1-2H3,(H2,15,20)(H,16,18,19)
InChIKeyYITFAICUONBUIN-UHFFFAOYSA-N
XLogP1.22
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.79
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)benzenecarbothioamide?
The IUPAC name of 3-chloro-4-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)benzenecarbothioamide (CID 66075030) is 3-chloro-4-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)benzenecarbothioamide.
What is the SMILES notation for 3-chloro-4-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)benzenecarbothioamide?
The canonical SMILES for 3-chloro-4-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)benzenecarbothioamide is CC1(C)C(=O)NC(=O)CN1c1ccc(C(N)=S)cc1Cl.
What is the InChIKey of 3-chloro-4-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)benzenecarbothioamide?
The InChIKey is YITFAICUONBUIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3O2S/c1-13(2)12(19)16-10(18)6-17(13)9-4-3-7(11(15)20)5-8(9)14/h3-5H,6H2,1-2H3,(H2,15,20)(H,16,18,19).
What are the key properties of 3-chloro-4-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)benzenecarbothioamide?
3-chloro-4-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)benzenecarbothioamide has a molecular weight of 311.79 g/mol, XLogP of 1.22, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)benzenecarbothioamide is sourced from PubChem (CID 66075030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).