4-formyl-2,5-dimethyl-N-phenylpiperazine-1-carbothioamide

C14H19N3OS — CID 3897047

IUPAC4-formyl-2,5-dimethyl-N-phenylpiperazine-1-carbothioamide
SMILESCC1CN(C(=S)Nc2ccccc2)C(C)CN1C=O
InChIInChI=1S/C14H19N3OS/c1-11-9-17(12(2)8-16(11)10-18)14(19)15-13-6-4-3-5-7-13/h3-7,10-12H,8-9H2,1-2H3,(H,15,19)
InChIKeyCAFDTKCIPGNWBP-UHFFFAOYSA-N
MW277.39 g/mol
LogP1.93
Rot. Bonds2

About 4-formyl-2,5-dimethyl-N-phenylpiperazine-1-carbothioamide

4-formyl-2,5-dimethyl-N-phenylpiperazine-1-carbothioamide (PubChem CID 3897047) has the molecular formula C14H19N3OS and a molecular weight of 277.39 g/mol. Its IUPAC name is 4-formyl-2,5-dimethyl-N-phenylpiperazine-1-carbothioamide.

Molecular Properties

Compound Name4-formyl-2,5-dimethyl-N-phenylpiperazine-1-carbothioamide
PubChem CID3897047
Molecular FormulaC14H19N3OS
Molecular Weight277.39 g/mol
Exact Mass277.12
IUPAC Name4-formyl-2,5-dimethyl-N-phenylpiperazine-1-carbothioamide
SMILESCC1CN(C(=S)Nc2ccccc2)C(C)CN1C=O
InChIInChI=1S/C14H19N3OS/c1-11-9-17(12(2)8-16(11)10-18)14(19)15-13-6-4-3-5-7-13/h3-7,10-12H,8-9H2,1-2H3,(H,15,19)
InChIKeyCAFDTKCIPGNWBP-UHFFFAOYSA-N
XLogP1.93
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.39
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-1-N,4-N-diphenylpiperazine-1,4-dicarbothioamide
CID 4085607
5-methyl-3-oxo-N-phenylpyrazolidine-1-carbothioamide
CID 3897079
(2S,4R)-4-hydroxy-1-(phenylcarbamothioyl)pyrrolidine-2-carboxylic acid
CID 739262
(2R,4R)-4-hydroxy-1-(phenylcarbamothioyl)pyrrolidine-2-carboxylic acid
CID 739264
(3S)-3-methyl-N-phenylpiperidine-1-carbothioamide
CID 785499
5-methyl-2,3-diphenylpiperazine-1,4-dicarbaldehyde
CID 100966274
3-ethylsulfonyl-N-phenylthiomorpholine-4-carbothioamide
CID 116509280
(3R)-3,5,5-trimethyl-N,2-diphenylpyrazolidine-1-carbothioamide
CID 778467
9-methyl-N-phenyl-3,9-diazabicyclo[4.2.1]nonane-3-carbothioamide
CID 115667354
3-methyl-N-phenyl-3,4-dihydro-2H-quinoline-1-carbothioamide
CID 115612180
N-phenyl-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carbothioamide
CID 113241526
2-ethyl-3,5-dioxo-N-phenylpiperazine-1-carbothioamide
CID 116509235

Frequently Asked Questions

What is the IUPAC name of 4-formyl-2,5-dimethyl-N-phenylpiperazine-1-carbothioamide?
The IUPAC name of 4-formyl-2,5-dimethyl-N-phenylpiperazine-1-carbothioamide (CID 3897047) is 4-formyl-2,5-dimethyl-N-phenylpiperazine-1-carbothioamide.
What is the SMILES notation for 4-formyl-2,5-dimethyl-N-phenylpiperazine-1-carbothioamide?
The canonical SMILES for 4-formyl-2,5-dimethyl-N-phenylpiperazine-1-carbothioamide is CC1CN(C(=S)Nc2ccccc2)C(C)CN1C=O.
What is the InChIKey of 4-formyl-2,5-dimethyl-N-phenylpiperazine-1-carbothioamide?
The InChIKey is CAFDTKCIPGNWBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3OS/c1-11-9-17(12(2)8-16(11)10-18)14(19)15-13-6-4-3-5-7-13/h3-7,10-12H,8-9H2,1-2H3,(H,15,19).
What are the key properties of 4-formyl-2,5-dimethyl-N-phenylpiperazine-1-carbothioamide?
4-formyl-2,5-dimethyl-N-phenylpiperazine-1-carbothioamide has a molecular weight of 277.39 g/mol, XLogP of 1.93, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-formyl-2,5-dimethyl-N-phenylpiperazine-1-carbothioamide is sourced from PubChem (CID 3897047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).