2,2,4-trimethyl-3-oxo-N-phenylpiperazine-1-carbothioamide

C14H19N3OS — CID 115687514

IUPAC2,2,4-trimethyl-3-oxo-N-phenylpiperazine-1-carbothioamide
SMILESCN1CCN(C(=S)Nc2ccccc2)C(C)(C)C1=O
InChIInChI=1S/C14H19N3OS/c1-14(2)12(18)16(3)9-10-17(14)13(19)15-11-7-5-4-6-8-11/h4-8H,9-10H2,1-3H3,(H,15,19)
InChIKeyDJCZOXJZRDYUMJ-UHFFFAOYSA-N
MW277.39 g/mol
LogP1.94
Rot. Bonds1

About 2,2,4-trimethyl-3-oxo-N-phenylpiperazine-1-carbothioamide

2,2,4-trimethyl-3-oxo-N-phenylpiperazine-1-carbothioamide (PubChem CID 115687514) has the molecular formula C14H19N3OS and a molecular weight of 277.39 g/mol. Its IUPAC name is 2,2,4-trimethyl-3-oxo-N-phenylpiperazine-1-carbothioamide.

Molecular Properties

Compound Name2,2,4-trimethyl-3-oxo-N-phenylpiperazine-1-carbothioamide
PubChem CID115687514
Molecular FormulaC14H19N3OS
Molecular Weight277.39 g/mol
Exact Mass277.12
IUPAC Name2,2,4-trimethyl-3-oxo-N-phenylpiperazine-1-carbothioamide
SMILESCN1CCN(C(=S)Nc2ccccc2)C(C)(C)C1=O
InChIInChI=1S/C14H19N3OS/c1-14(2)12(18)16(3)9-10-17(14)13(19)15-11-7-5-4-6-8-11/h4-8H,9-10H2,1-3H3,(H,15,19)
InChIKeyDJCZOXJZRDYUMJ-UHFFFAOYSA-N
XLogP1.94
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.39
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-3-methyl-2-oxo-N-phenylazetidine-1-carbothioamide
CID 3003989
4-methyl-3-oxo-N-phenyl-1,4-diazepane-1-carbothioamide
CID 102846819
3,3-dimethyl-N-phenylpyrrolidine-1-carbothioamide
CID 115662460
4-[(4R)-4-amino-4-phenylbutanoyl]-1,3,3-trimethylpiperazin-2-one
CID 124685403
1,5-dimethyl-3-N,7-N-diphenyl-3,7-diazabicyclo[3.3.1]nonane-3,7-dicarbothioamide
CID 2215176
4-hydroxy-1,2,2-trimethyl-6-oxo-N-phenyl-3H-pyridine-5-carbothioamide
CID 154674317
4-(3-amino-2-chlorobenzoyl)-1,3,3-trimethylpiperazin-2-one
CID 115930608
4-(3,4-dihydroxybenzoyl)-1,3,3-trimethylpiperazin-2-one
CID 103957472
2,2-dimethyl-3-oxo-N-phenylpiperazine-1-carboxamide
CID 53017589
3,5,5-trimethyl-N-phenyl-4H-pyrazole-1-carbothioamide
CID 769151
3,3-dimethyl-1-N,2-N-diphenyldiaziridine-1,2-dicarboxamide
CID 2831867
N-phenyl-4-propan-2-ylpiperazine-1-carbothioamide
CID 45366687

Frequently Asked Questions

What is the IUPAC name of 2,2,4-trimethyl-3-oxo-N-phenylpiperazine-1-carbothioamide?
The IUPAC name of 2,2,4-trimethyl-3-oxo-N-phenylpiperazine-1-carbothioamide (CID 115687514) is 2,2,4-trimethyl-3-oxo-N-phenylpiperazine-1-carbothioamide.
What is the SMILES notation for 2,2,4-trimethyl-3-oxo-N-phenylpiperazine-1-carbothioamide?
The canonical SMILES for 2,2,4-trimethyl-3-oxo-N-phenylpiperazine-1-carbothioamide is CN1CCN(C(=S)Nc2ccccc2)C(C)(C)C1=O.
What is the InChIKey of 2,2,4-trimethyl-3-oxo-N-phenylpiperazine-1-carbothioamide?
The InChIKey is DJCZOXJZRDYUMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3OS/c1-14(2)12(18)16(3)9-10-17(14)13(19)15-11-7-5-4-6-8-11/h4-8H,9-10H2,1-3H3,(H,15,19).
What are the key properties of 2,2,4-trimethyl-3-oxo-N-phenylpiperazine-1-carbothioamide?
2,2,4-trimethyl-3-oxo-N-phenylpiperazine-1-carbothioamide has a molecular weight of 277.39 g/mol, XLogP of 1.94, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,4-trimethyl-3-oxo-N-phenylpiperazine-1-carbothioamide is sourced from PubChem (CID 115687514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).