2-[(4-methylpiperidin-1-yl)sulfonylamino]benzenecarbothioamide

C13H19N3O2S2 — CID 28509217

IUPAC2-[(4-methylpiperidin-1-yl)sulfonylamino]benzenecarbothioamide
SMILESCC1CCN(S(=O)(=O)Nc2ccccc2C(N)=S)CC1
InChIInChI=1S/C13H19N3O2S2/c1-10-6-8-16(9-7-10)20(17,18)15-12-5-3-2-4-11(12)13(14)19/h2-5,10,15H,6-9H2,1H3,(H2,14,19)
InChIKeyWKCXTGBDWIOQJG-UHFFFAOYSA-N
MW313.45 g/mol
LogP1.71
Rot. Bonds4

About 2-[(4-methylpiperidin-1-yl)sulfonylamino]benzenecarbothioamide

2-[(4-methylpiperidin-1-yl)sulfonylamino]benzenecarbothioamide (PubChem CID 28509217) has the molecular formula C13H19N3O2S2 and a molecular weight of 313.45 g/mol. Its IUPAC name is 2-[(4-methylpiperidin-1-yl)sulfonylamino]benzenecarbothioamide.

Molecular Properties

Compound Name2-[(4-methylpiperidin-1-yl)sulfonylamino]benzenecarbothioamide
PubChem CID28509217
Molecular FormulaC13H19N3O2S2
Molecular Weight313.45 g/mol
Exact Mass313.09
IUPAC Name2-[(4-methylpiperidin-1-yl)sulfonylamino]benzenecarbothioamide
SMILESCC1CCN(S(=O)(=O)Nc2ccccc2C(N)=S)CC1
InChIInChI=1S/C13H19N3O2S2/c1-10-6-8-16(9-7-10)20(17,18)15-12-5-3-2-4-11(12)13(14)19/h2-5,10,15H,6-9H2,1H3,(H2,14,19)
InChIKeyWKCXTGBDWIOQJG-UHFFFAOYSA-N
XLogP1.71
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 ≤ 51.71
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

2-(4-methylpiperidin-1-yl)sulfonylbenzenecarbothioamide
CID 24690272
N-(2-cyanophenyl)-4-methylpiperidine-1-sulfonamide
CID 28785025
N-(2-methylpropyl)-2-[[(3S)-3-methylpyrrolidin-1-yl]sulfonylamino]benzamide
CID 97340029
2-(dimethylsulfamoylamino)benzenecarbothioamide
CID 28788437
2-(4-methylpiperidin-1-yl)benzenecarbothioamide
CID 28600850
N-(5-amino-2-methylphenyl)-4-methylpiperidine-1-sulfonamide
CID 28783386
N-(2-amino-5-fluorophenyl)-4-methylpiperidine-1-sulfonamide
CID 63257526
N-[2-(cyanomethoxy)phenyl]-4-methylpiperidine-1-sulfonamide
CID 43369772
4-methyl-N-(1,2,3,4-tetrahydroquinolin-8-yl)piperidine-1-sulfonamide
CID 29274184
[2-(4-methylpiperidine-1-carbonyl)phenyl]thiourea
CID 169356775
N-(3-amino-4-pyridinyl)-4-methylpiperidine-1-sulfonamide
CID 55147573
2-methyl-6-(piperidin-1-ylsulfonylamino)benzenecarbothioamide
CID 107799131

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylpiperidin-1-yl)sulfonylamino]benzenecarbothioamide?
The IUPAC name of 2-[(4-methylpiperidin-1-yl)sulfonylamino]benzenecarbothioamide (CID 28509217) is 2-[(4-methylpiperidin-1-yl)sulfonylamino]benzenecarbothioamide.
What is the SMILES notation for 2-[(4-methylpiperidin-1-yl)sulfonylamino]benzenecarbothioamide?
The canonical SMILES for 2-[(4-methylpiperidin-1-yl)sulfonylamino]benzenecarbothioamide is CC1CCN(S(=O)(=O)Nc2ccccc2C(N)=S)CC1.
What is the InChIKey of 2-[(4-methylpiperidin-1-yl)sulfonylamino]benzenecarbothioamide?
The InChIKey is WKCXTGBDWIOQJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2S2/c1-10-6-8-16(9-7-10)20(17,18)15-12-5-3-2-4-11(12)13(14)19/h2-5,10,15H,6-9H2,1H3,(H2,14,19).
What are the key properties of 2-[(4-methylpiperidin-1-yl)sulfonylamino]benzenecarbothioamide?
2-[(4-methylpiperidin-1-yl)sulfonylamino]benzenecarbothioamide has a molecular weight of 313.45 g/mol, XLogP of 1.71, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylpiperidin-1-yl)sulfonylamino]benzenecarbothioamide is sourced from PubChem (CID 28509217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).