2-[methyl-(1-methylpiperidin-3-yl)sulfamoyl]benzenecarbothioamide

C14H21N3O2S2 — CID 62546273

IUPAC2-[methyl-(1-methylpiperidin-3-yl)sulfamoyl]benzenecarbothioamide
SMILESCN1CCCC(N(C)S(=O)(=O)c2ccccc2C(N)=S)C1
InChIInChI=1S/C14H21N3O2S2/c1-16-9-5-6-11(10-16)17(2)21(18,19)13-8-4-3-7-12(13)14(15)20/h3-4,7-8,11H,5-6,9-10H2,1-2H3,(H2,15,20)
InChIKeyVTKQHDTVAHPNMB-UHFFFAOYSA-N
MW327.47 g/mol
LogP1.04
Rot. Bonds4

About 2-[methyl-(1-methylpiperidin-3-yl)sulfamoyl]benzenecarbothioamide

2-[methyl-(1-methylpiperidin-3-yl)sulfamoyl]benzenecarbothioamide (PubChem CID 62546273) has the molecular formula C14H21N3O2S2 and a molecular weight of 327.47 g/mol. Its IUPAC name is 2-[methyl-(1-methylpiperidin-3-yl)sulfamoyl]benzenecarbothioamide.

Molecular Properties

Compound Name2-[methyl-(1-methylpiperidin-3-yl)sulfamoyl]benzenecarbothioamide
PubChem CID62546273
Molecular FormulaC14H21N3O2S2
Molecular Weight327.47 g/mol
Exact Mass327.11
IUPAC Name2-[methyl-(1-methylpiperidin-3-yl)sulfamoyl]benzenecarbothioamide
SMILESCN1CCCC(N(C)S(=O)(=O)c2ccccc2C(N)=S)C1
InChIInChI=1S/C14H21N3O2S2/c1-16-9-5-6-11(10-16)17(2)21(18,19)13-8-4-3-7-12(13)14(15)20/h3-4,7-8,11H,5-6,9-10H2,1-2H3,(H2,15,20)
InChIKeyVTKQHDTVAHPNMB-UHFFFAOYSA-N
XLogP1.04
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.47
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[methyl-(1-methylpiperidin-3-yl)sulfamoyl]benzenecarbothioamide?
The IUPAC name of 2-[methyl-(1-methylpiperidin-3-yl)sulfamoyl]benzenecarbothioamide (CID 62546273) is 2-[methyl-(1-methylpiperidin-3-yl)sulfamoyl]benzenecarbothioamide.
What is the SMILES notation for 2-[methyl-(1-methylpiperidin-3-yl)sulfamoyl]benzenecarbothioamide?
The canonical SMILES for 2-[methyl-(1-methylpiperidin-3-yl)sulfamoyl]benzenecarbothioamide is CN1CCCC(N(C)S(=O)(=O)c2ccccc2C(N)=S)C1.
What is the InChIKey of 2-[methyl-(1-methylpiperidin-3-yl)sulfamoyl]benzenecarbothioamide?
The InChIKey is VTKQHDTVAHPNMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2S2/c1-16-9-5-6-11(10-16)17(2)21(18,19)13-8-4-3-7-12(13)14(15)20/h3-4,7-8,11H,5-6,9-10H2,1-2H3,(H2,15,20).
What are the key properties of 2-[methyl-(1-methylpiperidin-3-yl)sulfamoyl]benzenecarbothioamide?
2-[methyl-(1-methylpiperidin-3-yl)sulfamoyl]benzenecarbothioamide has a molecular weight of 327.47 g/mol, XLogP of 1.04, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-(1-methylpiperidin-3-yl)sulfamoyl]benzenecarbothioamide is sourced from PubChem (CID 62546273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).