2-methoxy-4-[(2-methyl-3-oxopiperazin-1-yl)methyl]benzenecarbothioamide

C14H19N3O2S — CID 106788878

IUPAC2-methoxy-4-[(2-methyl-3-oxopiperazin-1-yl)methyl]benzenecarbothioamide
SMILESCOc1cc(CN2CCNC(=O)C2C)ccc1C(N)=S
InChIInChI=1S/C14H19N3O2S/c1-9-14(18)16-5-6-17(9)8-10-3-4-11(13(15)20)12(7-10)19-2/h3-4,7,9H,5-6,8H2,1-2H3,(H2,15,20)(H,16,18)
InChIKeyADKBXSFQZIPEFO-UHFFFAOYSA-N
MW293.39 g/mol
LogP0.65
Rot. Bonds4

About 2-methoxy-4-[(2-methyl-3-oxopiperazin-1-yl)methyl]benzenecarbothioamide

2-methoxy-4-[(2-methyl-3-oxopiperazin-1-yl)methyl]benzenecarbothioamide (PubChem CID 106788878) has the molecular formula C14H19N3O2S and a molecular weight of 293.39 g/mol. Its IUPAC name is 2-methoxy-4-[(2-methyl-3-oxopiperazin-1-yl)methyl]benzenecarbothioamide.

Molecular Properties

Compound Name2-methoxy-4-[(2-methyl-3-oxopiperazin-1-yl)methyl]benzenecarbothioamide
PubChem CID106788878
Molecular FormulaC14H19N3O2S
Molecular Weight293.39 g/mol
Exact Mass293.12
IUPAC Name2-methoxy-4-[(2-methyl-3-oxopiperazin-1-yl)methyl]benzenecarbothioamide
SMILESCOc1cc(CN2CCNC(=O)C2C)ccc1C(N)=S
InChIInChI=1S/C14H19N3O2S/c1-9-14(18)16-5-6-17(9)8-10-3-4-11(13(15)20)12(7-10)19-2/h3-4,7,9H,5-6,8H2,1-2H3,(H2,15,20)(H,16,18)
InChIKeyADKBXSFQZIPEFO-UHFFFAOYSA-N
XLogP0.65
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(4-carbamothioyl-3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide
CID 106788713
5-[[2-methoxy-4-[(2-methyl-3-oxopiperazin-1-yl)methyl]phenoxy]methyl]furan-2-carboxylic acid
CID 74235412
2-methoxy-4-[(5-methyl-2-oxoazepan-1-yl)methyl]benzenecarbothioamide
CID 106789053
4-[(2-ethylazepan-1-yl)methyl]-2-methoxybenzenecarbothioamide
CID 106788955
2-methoxy-4-[(3-methyl-2,5-dioxoimidazolidin-1-yl)methyl]benzenecarbothioamide
CID 106789013
(3S)-4-benzyl-3-methylpiperazin-2-one
CID 129362839
4-[(3-amino-4-methoxyphenyl)methyl]-3-ethylpiperazin-2-one
CID 63601447
2-(2-methyl-3-oxopiperazin-1-yl)ethanethioamide
CID 63596493
4-[[4-(4-chlorophenyl)phenyl]methyl]-3-methylpiperazin-2-one
CID 74239154
2-[(2S)-1-[(3,4-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-(1-hydroxy-2-methylpropan-2-yl)acetamide
CID 95723144
(3S)-4-[(4-methoxy-3-methylphenyl)methyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-2-one
CID 95711036
2-[1-[(3,4-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-(3-phenylpropyl)acetamide
CID 45224138

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-4-[(2-methyl-3-oxopiperazin-1-yl)methyl]benzenecarbothioamide?
The IUPAC name of 2-methoxy-4-[(2-methyl-3-oxopiperazin-1-yl)methyl]benzenecarbothioamide (CID 106788878) is 2-methoxy-4-[(2-methyl-3-oxopiperazin-1-yl)methyl]benzenecarbothioamide.
What is the SMILES notation for 2-methoxy-4-[(2-methyl-3-oxopiperazin-1-yl)methyl]benzenecarbothioamide?
The canonical SMILES for 2-methoxy-4-[(2-methyl-3-oxopiperazin-1-yl)methyl]benzenecarbothioamide is COc1cc(CN2CCNC(=O)C2C)ccc1C(N)=S.
What is the InChIKey of 2-methoxy-4-[(2-methyl-3-oxopiperazin-1-yl)methyl]benzenecarbothioamide?
The InChIKey is ADKBXSFQZIPEFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O2S/c1-9-14(18)16-5-6-17(9)8-10-3-4-11(13(15)20)12(7-10)19-2/h3-4,7,9H,5-6,8H2,1-2H3,(H2,15,20)(H,16,18).
What are the key properties of 2-methoxy-4-[(2-methyl-3-oxopiperazin-1-yl)methyl]benzenecarbothioamide?
2-methoxy-4-[(2-methyl-3-oxopiperazin-1-yl)methyl]benzenecarbothioamide has a molecular weight of 293.39 g/mol, XLogP of 0.65, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-4-[(2-methyl-3-oxopiperazin-1-yl)methyl]benzenecarbothioamide is sourced from PubChem (CID 106788878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).