2-methyl-6-(piperidin-1-ylsulfonylamino)benzenecarbothioamide

C13H19N3O2S2 — CID 107799131

IUPAC2-methyl-6-(piperidin-1-ylsulfonylamino)benzenecarbothioamide
SMILESCc1cccc(NS(=O)(=O)N2CCCCC2)c1C(N)=S
InChIInChI=1S/C13H19N3O2S2/c1-10-6-5-7-11(12(10)13(14)19)15-20(17,18)16-8-3-2-4-9-16/h5-7,15H,2-4,8-9H2,1H3,(H2,14,19)
InChIKeyZIQLDHKMNBSKNF-UHFFFAOYSA-N
MW313.45 g/mol
LogP1.77
Rot. Bonds4

About 2-methyl-6-(piperidin-1-ylsulfonylamino)benzenecarbothioamide

2-methyl-6-(piperidin-1-ylsulfonylamino)benzenecarbothioamide (PubChem CID 107799131) has the molecular formula C13H19N3O2S2 and a molecular weight of 313.45 g/mol. Its IUPAC name is 2-methyl-6-(piperidin-1-ylsulfonylamino)benzenecarbothioamide.

Molecular Properties

Compound Name2-methyl-6-(piperidin-1-ylsulfonylamino)benzenecarbothioamide
PubChem CID107799131
Molecular FormulaC13H19N3O2S2
Molecular Weight313.45 g/mol
Exact Mass313.09
IUPAC Name2-methyl-6-(piperidin-1-ylsulfonylamino)benzenecarbothioamide
SMILESCc1cccc(NS(=O)(=O)N2CCCCC2)c1C(N)=S
InChIInChI=1S/C13H19N3O2S2/c1-10-6-5-7-11(12(10)13(14)19)15-20(17,18)16-8-3-2-4-9-16/h5-7,15H,2-4,8-9H2,1H3,(H2,14,19)
InChIKeyZIQLDHKMNBSKNF-UHFFFAOYSA-N
XLogP1.77
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.45
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N'-hydroxy-2-methyl-6-(pyrrolidin-1-ylsulfonylamino)benzenecarboximidamide
CID 107801069
3-(azepan-1-ylsulfonylamino)-4-methylbenzenecarbothioamide
CID 62105771
2-(2,2-dimethylpropylsulfonylamino)-6-methylbenzenecarbothioamide
CID 107799135
N-(2-carbamothioyl-3-methylphenyl)cyclohexanecarboxamide
CID 107805800
2-methyl-6-(oxan-4-ylsulfonylamino)benzenecarbothioamide
CID 107799054
N-(3-amino-2,4-dimethylphenyl)piperidine-1-sulfonamide
CID 54880821
(2-carbamothioyl-3-methylphenyl)urea
CID 107798936
1-[(2,3-dimethylphenyl)sulfamoyl]piperidine-3-carboxylic acid
CID 60859380
2-methyl-6-(1H-pyrazol-5-ylsulfonylamino)benzenecarbothioamide
CID 107799115
N-(3-bromo-2-hydroxyphenyl)pyrrolidine-1-sulfonamide
CID 81494529
N-(4-amino-2,5-dimethylphenyl)azepane-1-sulfonamide
CID 103144757
N-(5-bromo-2-methylphenyl)piperidine-1-sulfonamide
CID 43806682

Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-(piperidin-1-ylsulfonylamino)benzenecarbothioamide?
The IUPAC name of 2-methyl-6-(piperidin-1-ylsulfonylamino)benzenecarbothioamide (CID 107799131) is 2-methyl-6-(piperidin-1-ylsulfonylamino)benzenecarbothioamide.
What is the SMILES notation for 2-methyl-6-(piperidin-1-ylsulfonylamino)benzenecarbothioamide?
The canonical SMILES for 2-methyl-6-(piperidin-1-ylsulfonylamino)benzenecarbothioamide is Cc1cccc(NS(=O)(=O)N2CCCCC2)c1C(N)=S.
What is the InChIKey of 2-methyl-6-(piperidin-1-ylsulfonylamino)benzenecarbothioamide?
The InChIKey is ZIQLDHKMNBSKNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2S2/c1-10-6-5-7-11(12(10)13(14)19)15-20(17,18)16-8-3-2-4-9-16/h5-7,15H,2-4,8-9H2,1H3,(H2,14,19).
What are the key properties of 2-methyl-6-(piperidin-1-ylsulfonylamino)benzenecarbothioamide?
2-methyl-6-(piperidin-1-ylsulfonylamino)benzenecarbothioamide has a molecular weight of 313.45 g/mol, XLogP of 1.77, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-(piperidin-1-ylsulfonylamino)benzenecarbothioamide is sourced from PubChem (CID 107799131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).