2-[(2-methylpiperidin-1-yl)sulfonylamino]-2-phenylethanethioamide

C14H21N3O2S2 — CID 61123891

IUPAC2-[(2-methylpiperidin-1-yl)sulfonylamino]-2-phenylethanethioamide
SMILESCC1CCCCN1S(=O)(=O)NC(C(N)=S)c1ccccc1
InChIInChI=1S/C14H21N3O2S2/c1-11-7-5-6-10-17(11)21(18,19)16-13(14(15)20)12-8-3-2-4-9-12/h2-4,8-9,11,13,16H,5-7,10H2,1H3,(H2,15,20)
InChIKeyMRLGTIITMQQBSB-UHFFFAOYSA-N
MW327.47 g/mol
LogP1.72
Rot. Bonds5

About 2-[(2-methylpiperidin-1-yl)sulfonylamino]-2-phenylethanethioamide

2-[(2-methylpiperidin-1-yl)sulfonylamino]-2-phenylethanethioamide (PubChem CID 61123891) has the molecular formula C14H21N3O2S2 and a molecular weight of 327.47 g/mol. Its IUPAC name is 2-[(2-methylpiperidin-1-yl)sulfonylamino]-2-phenylethanethioamide.

Molecular Properties

Compound Name2-[(2-methylpiperidin-1-yl)sulfonylamino]-2-phenylethanethioamide
PubChem CID61123891
Molecular FormulaC14H21N3O2S2
Molecular Weight327.47 g/mol
Exact Mass327.11
IUPAC Name2-[(2-methylpiperidin-1-yl)sulfonylamino]-2-phenylethanethioamide
SMILESCC1CCCCN1S(=O)(=O)NC(C(N)=S)c1ccccc1
InChIInChI=1S/C14H21N3O2S2/c1-11-7-5-6-10-17(11)21(18,19)16-13(14(15)20)12-8-3-2-4-9-12/h2-4,8-9,11,13,16H,5-7,10H2,1H3,(H2,15,20)
InChIKeyMRLGTIITMQQBSB-UHFFFAOYSA-N
XLogP1.72
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.47
LogP ≤ 51.72
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

(2S)-2-methyl-N-[(R)-phenyl(pyridin-2-yl)methyl]piperidine-1-sulfonamide
CID 98751031
2-(ethylsulfonylamino)-2-phenylethanethioamide
CID 61121905
2-[(2-methylpiperidin-1-yl)sulfonylamino]benzoic acid
CID 43210819
4-amino-2-[(2-methylpiperidin-1-yl)sulfonylamino]-4-oxobutanoic acid
CID 43210817
2-methyl-N-phenacylpiperidine-1-sulfonamide
CID 64994247
2-(aminomethyl)-N-(1-phenylethyl)piperidine-1-sulfonamide
CID 106036389
(2R)-2-[[(3R)-3-methylpiperidin-1-yl]sulfonylamino]-2-phenylacetamide
CID 100853100
(2S)-N-[(2R)-butan-2-yl]-2-methylpiperidine-1-sulfonamide
CID 95277876
6-[(2-methylpiperidin-1-yl)sulfonylamino]pyridine-2-carboxylic acid
CID 63641694
N-(4-hydroxypentan-2-yl)-2-methylpiperidine-1-sulfonamide
CID 113376619
(2S)-N-[2-[(S)-benzylsulfinyl]ethyl]-2-methylpiperidine-1-sulfonamide
CID 95322188
(2R)-2-[(3-methylpyrrolidin-1-yl)sulfonylamino]-2-phenylacetic acid
CID 122069433

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylpiperidin-1-yl)sulfonylamino]-2-phenylethanethioamide?
The IUPAC name of 2-[(2-methylpiperidin-1-yl)sulfonylamino]-2-phenylethanethioamide (CID 61123891) is 2-[(2-methylpiperidin-1-yl)sulfonylamino]-2-phenylethanethioamide.
What is the SMILES notation for 2-[(2-methylpiperidin-1-yl)sulfonylamino]-2-phenylethanethioamide?
The canonical SMILES for 2-[(2-methylpiperidin-1-yl)sulfonylamino]-2-phenylethanethioamide is CC1CCCCN1S(=O)(=O)NC(C(N)=S)c1ccccc1.
What is the InChIKey of 2-[(2-methylpiperidin-1-yl)sulfonylamino]-2-phenylethanethioamide?
The InChIKey is MRLGTIITMQQBSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2S2/c1-11-7-5-6-10-17(11)21(18,19)16-13(14(15)20)12-8-3-2-4-9-12/h2-4,8-9,11,13,16H,5-7,10H2,1H3,(H2,15,20).
What are the key properties of 2-[(2-methylpiperidin-1-yl)sulfonylamino]-2-phenylethanethioamide?
2-[(2-methylpiperidin-1-yl)sulfonylamino]-2-phenylethanethioamide has a molecular weight of 327.47 g/mol, XLogP of 1.72, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylpiperidin-1-yl)sulfonylamino]-2-phenylethanethioamide is sourced from PubChem (CID 61123891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).