4-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)benzenecarbothioamide

C14H17N3O2S — CID 63606089

IUPAC4-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)benzenecarbothioamide
SMILESCC1(C)C(=O)NCCN1C(=O)c1ccc(C(N)=S)cc1
InChIInChI=1S/C14H17N3O2S/c1-14(2)13(19)16-7-8-17(14)12(18)10-5-3-9(4-6-10)11(15)20/h3-6H,7-8H2,1-2H3,(H2,15,20)(H,16,19)
InChIKeyQYMKHAAPBKFTRJ-UHFFFAOYSA-N
MW291.38 g/mol
LogP0.67
Rot. Bonds2

About 4-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)benzenecarbothioamide

4-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)benzenecarbothioamide (PubChem CID 63606089) has the molecular formula C14H17N3O2S and a molecular weight of 291.38 g/mol. Its IUPAC name is 4-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)benzenecarbothioamide.

Molecular Properties

Compound Name4-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)benzenecarbothioamide
PubChem CID63606089
Molecular FormulaC14H17N3O2S
Molecular Weight291.38 g/mol
Exact Mass291.10
IUPAC Name4-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)benzenecarbothioamide
SMILESCC1(C)C(=O)NCCN1C(=O)c1ccc(C(N)=S)cc1
InChIInChI=1S/C14H17N3O2S/c1-14(2)13(19)16-7-8-17(14)12(18)10-5-3-9(4-6-10)11(15)20/h3-6H,7-8H2,1-2H3,(H2,15,20)(H,16,19)
InChIKeyQYMKHAAPBKFTRJ-UHFFFAOYSA-N
XLogP0.67
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.38
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(4-methoxybenzoyl)-3,3-dimethylpiperazin-2-one
CID 16863757
4-[4-(dimethylamino)benzoyl]-3,3-dimethylpiperazin-2-one
CID 63606700
3,3-dimethyl-4-(4-propan-2-yloxybenzoyl)piperazin-2-one
CID 16863828
4-(4-benzylbenzoyl)-3,3-dimethylpiperazin-2-one
CID 16863809
4-(3,4-difluorobenzoyl)-3,3-dimethylpiperazin-2-one
CID 63362058
4-(4-butylbenzoyl)-3,3-dimethylpiperazin-2-one
CID 63606357
4-(4-amino-3-nitrobenzoyl)-3,3-dimethylpiperazin-2-one
CID 63602844
4-(3-amino-4-methoxybenzoyl)-3,3-dimethylpiperazin-2-one
CID 63596087
4-(3,5-dichlorobenzoyl)-3,3-dimethylpiperazin-2-one
CID 55218363
3,3-dimethyl-4-(pyridine-3-carbonyl)piperazin-2-one
CID 63362105
4-(1,3-dihydro-2-benzofuran-5-carbonyl)-3,3-dimethylpiperazin-2-one
CID 63744029
4-[6-(dimethylamino)pyridine-3-carbonyl]-3,3-dimethylpiperazin-2-one
CID 63362373

Frequently Asked Questions

What is the IUPAC name of 4-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)benzenecarbothioamide?
The IUPAC name of 4-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)benzenecarbothioamide (CID 63606089) is 4-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)benzenecarbothioamide.
What is the SMILES notation for 4-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)benzenecarbothioamide?
The canonical SMILES for 4-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)benzenecarbothioamide is CC1(C)C(=O)NCCN1C(=O)c1ccc(C(N)=S)cc1.
What is the InChIKey of 4-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)benzenecarbothioamide?
The InChIKey is QYMKHAAPBKFTRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2S/c1-14(2)13(19)16-7-8-17(14)12(18)10-5-3-9(4-6-10)11(15)20/h3-6H,7-8H2,1-2H3,(H2,15,20)(H,16,19).
What are the key properties of 4-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)benzenecarbothioamide?
4-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)benzenecarbothioamide has a molecular weight of 291.38 g/mol, XLogP of 0.67, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)benzenecarbothioamide is sourced from PubChem (CID 63606089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).