3-methyl-N-(4-piperidin-1-ylsulfonylphenyl)piperidine-1-carbothioamide

C18H27N3O2S2 — CID 2803140

IUPAC3-methyl-N-(4-piperidin-1-ylsulfonylphenyl)piperidine-1-carbothioamide
SMILESCC1CCCN(C(=S)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)C1
InChIInChI=1S/C18H27N3O2S2/c1-15-6-5-11-20(14-15)18(24)19-16-7-9-17(10-8-16)25(22,23)21-12-3-2-4-13-21/h7-10,15H,2-6,11-14H2,1H3,(H,19,24)
InChIKeyUDOHVVSSBQPTBY-UHFFFAOYSA-N
MW381.57 g/mol
LogP3.29
Rot. Bonds3

About 3-methyl-N-(4-piperidin-1-ylsulfonylphenyl)piperidine-1-carbothioamide

3-methyl-N-(4-piperidin-1-ylsulfonylphenyl)piperidine-1-carbothioamide (PubChem CID 2803140) has the molecular formula C18H27N3O2S2 and a molecular weight of 381.57 g/mol. Its IUPAC name is 3-methyl-N-(4-piperidin-1-ylsulfonylphenyl)piperidine-1-carbothioamide.

Molecular Properties

Compound Name3-methyl-N-(4-piperidin-1-ylsulfonylphenyl)piperidine-1-carbothioamide
PubChem CID2803140
Molecular FormulaC18H27N3O2S2
Molecular Weight381.57 g/mol
Exact Mass381.15
IUPAC Name3-methyl-N-(4-piperidin-1-ylsulfonylphenyl)piperidine-1-carbothioamide
SMILESCC1CCCN(C(=S)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)C1
InChIInChI=1S/C18H27N3O2S2/c1-15-6-5-11-20(14-15)18(24)19-16-7-9-17(10-8-16)25(22,23)21-12-3-2-4-13-21/h7-10,15H,2-6,11-14H2,1H3,(H,19,24)
InChIKeyUDOHVVSSBQPTBY-UHFFFAOYSA-N
XLogP3.29
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.57
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 3-methyl-N-(4-piperidin-1-ylsulfonylphenyl)piperidine-1-carbothioamide?
The IUPAC name of 3-methyl-N-(4-piperidin-1-ylsulfonylphenyl)piperidine-1-carbothioamide (CID 2803140) is 3-methyl-N-(4-piperidin-1-ylsulfonylphenyl)piperidine-1-carbothioamide.
What is the SMILES notation for 3-methyl-N-(4-piperidin-1-ylsulfonylphenyl)piperidine-1-carbothioamide?
The canonical SMILES for 3-methyl-N-(4-piperidin-1-ylsulfonylphenyl)piperidine-1-carbothioamide is CC1CCCN(C(=S)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)C1.
What is the InChIKey of 3-methyl-N-(4-piperidin-1-ylsulfonylphenyl)piperidine-1-carbothioamide?
The InChIKey is UDOHVVSSBQPTBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O2S2/c1-15-6-5-11-20(14-15)18(24)19-16-7-9-17(10-8-16)25(22,23)21-12-3-2-4-13-21/h7-10,15H,2-6,11-14H2,1H3,(H,19,24).
What are the key properties of 3-methyl-N-(4-piperidin-1-ylsulfonylphenyl)piperidine-1-carbothioamide?
3-methyl-N-(4-piperidin-1-ylsulfonylphenyl)piperidine-1-carbothioamide has a molecular weight of 381.57 g/mol, XLogP of 3.29, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-(4-piperidin-1-ylsulfonylphenyl)piperidine-1-carbothioamide is sourced from PubChem (CID 2803140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).