3-carbamothioyl-N-[(1,4-dimethylpiperazin-2-yl)methyl]benzamide

C15H22N4OS — CID 63897121

IUPAC3-carbamothioyl-N-[(1,4-dimethylpiperazin-2-yl)methyl]benzamide
SMILESCN1CCN(C)C(CNC(=O)c2cccc(C(N)=S)c2)C1
InChIInChI=1S/C15H22N4OS/c1-18-6-7-19(2)13(10-18)9-17-15(20)12-5-3-4-11(8-12)14(16)21/h3-5,8,13H,6-7,9-10H2,1-2H3,(H2,16,21)(H,17,20)
InChIKeyLBUVDIYJUFMTAB-UHFFFAOYSA-N
MW306.44 g/mol
LogP0.30
Rot. Bonds4

About 3-carbamothioyl-N-[(1,4-dimethylpiperazin-2-yl)methyl]benzamide

3-carbamothioyl-N-[(1,4-dimethylpiperazin-2-yl)methyl]benzamide (PubChem CID 63897121) has the molecular formula C15H22N4OS and a molecular weight of 306.44 g/mol. Its IUPAC name is 3-carbamothioyl-N-[(1,4-dimethylpiperazin-2-yl)methyl]benzamide.

Molecular Properties

Compound Name3-carbamothioyl-N-[(1,4-dimethylpiperazin-2-yl)methyl]benzamide
PubChem CID63897121
Molecular FormulaC15H22N4OS
Molecular Weight306.44 g/mol
Exact Mass306.15
IUPAC Name3-carbamothioyl-N-[(1,4-dimethylpiperazin-2-yl)methyl]benzamide
SMILESCN1CCN(C)C(CNC(=O)c2cccc(C(N)=S)c2)C1
InChIInChI=1S/C15H22N4OS/c1-18-6-7-19(2)13(10-18)9-17-15(20)12-5-3-4-11(8-12)14(16)21/h3-5,8,13H,6-7,9-10H2,1-2H3,(H2,16,21)(H,17,20)
InChIKeyLBUVDIYJUFMTAB-UHFFFAOYSA-N
XLogP0.30
TPSA61.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.44
LogP ≤ 50.30
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

4-amino-N-[(1,4-dimethylpiperazin-2-yl)methyl]benzamide
CID 63884571
N-[(1,4-dimethylpiperazin-2-yl)methyl]-4-hydroxy-3-methylbenzamide
CID 103957035
4-amino-N-[(1,4-dimethylpiperazin-2-yl)methyl]-3-methoxybenzamide
CID 104782948
N-[(1,4-dimethylpiperazin-2-yl)methyl]-2-fluoropyridine-4-carboxamide
CID 63896737
N-[(1,4-dimethylpiperazin-2-yl)methyl]-1-oxo-2,3-dihydroindene-4-carboxamide
CID 131902065
N-[(1,4-dimethylpiperazin-2-yl)methyl]-3-hydroxy-2-methylbenzamide
CID 82829349
N-[(1,4-dimethylpiperazin-2-yl)methyl]-2-fluoro-6-hydroxybenzamide
CID 104917543
N-[(1,4-dimethylpiperazin-2-yl)methyl]-1H-pyrazole-4-carboxamide
CID 63897139
2-amino-N-[(1,4-dimethylpiperazin-2-yl)methyl]-5-methylbenzamide
CID 63897503
3-amino-N-[(1,4-dimethylpiperazin-2-yl)methyl]-2,5-difluorobenzamide
CID 107121092
N-[[(2S)-1,4-dimethylpiperazin-2-yl]methyl]-4-[2-(hydroxymethyl)phenyl]benzamide
CID 126449025
2-amino-5-chloro-N-[(1,4-dimethylpiperazin-2-yl)methyl]benzamide
CID 63897211

Frequently Asked Questions

What is the IUPAC name of 3-carbamothioyl-N-[(1,4-dimethylpiperazin-2-yl)methyl]benzamide?
The IUPAC name of 3-carbamothioyl-N-[(1,4-dimethylpiperazin-2-yl)methyl]benzamide (CID 63897121) is 3-carbamothioyl-N-[(1,4-dimethylpiperazin-2-yl)methyl]benzamide.
What is the SMILES notation for 3-carbamothioyl-N-[(1,4-dimethylpiperazin-2-yl)methyl]benzamide?
The canonical SMILES for 3-carbamothioyl-N-[(1,4-dimethylpiperazin-2-yl)methyl]benzamide is CN1CCN(C)C(CNC(=O)c2cccc(C(N)=S)c2)C1.
What is the InChIKey of 3-carbamothioyl-N-[(1,4-dimethylpiperazin-2-yl)methyl]benzamide?
The InChIKey is LBUVDIYJUFMTAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4OS/c1-18-6-7-19(2)13(10-18)9-17-15(20)12-5-3-4-11(8-12)14(16)21/h3-5,8,13H,6-7,9-10H2,1-2H3,(H2,16,21)(H,17,20).
What are the key properties of 3-carbamothioyl-N-[(1,4-dimethylpiperazin-2-yl)methyl]benzamide?
3-carbamothioyl-N-[(1,4-dimethylpiperazin-2-yl)methyl]benzamide has a molecular weight of 306.44 g/mol, XLogP of 0.30, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-carbamothioyl-N-[(1,4-dimethylpiperazin-2-yl)methyl]benzamide is sourced from PubChem (CID 63897121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).