1-methyl-3-(2-methyl-5-piperidin-1-ylsulfonylphenyl)thiourea

C14H21N3O2S2 — CID 7941210

IUPAC1-methyl-3-(2-methyl-5-piperidin-1-ylsulfonylphenyl)thiourea
SMILESCNC(=S)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1C
InChIInChI=1S/C14H21N3O2S2/c1-11-6-7-12(10-13(11)16-14(20)15-2)21(18,19)17-8-4-3-5-9-17/h6-7,10H,3-5,8-9H2,1-2H3,(H2,15,16,20)
InChIKeyGPUWQVPTCJBKNA-UHFFFAOYSA-N
MW327.48 g/mol
LogP2.09
Rot. Bonds3

About 1-methyl-3-(2-methyl-5-piperidin-1-ylsulfonylphenyl)thiourea

1-methyl-3-(2-methyl-5-piperidin-1-ylsulfonylphenyl)thiourea (PubChem CID 7941210) has the molecular formula C14H21N3O2S2 and a molecular weight of 327.48 g/mol. Its IUPAC name is 1-methyl-3-(2-methyl-5-piperidin-1-ylsulfonylphenyl)thiourea.

Molecular Properties

Compound Name1-methyl-3-(2-methyl-5-piperidin-1-ylsulfonylphenyl)thiourea
PubChem CID7941210
Molecular FormulaC14H21N3O2S2
Molecular Weight327.48 g/mol
Exact Mass327.11
IUPAC Name1-methyl-3-(2-methyl-5-piperidin-1-ylsulfonylphenyl)thiourea
SMILESCNC(=S)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1C
InChIInChI=1S/C14H21N3O2S2/c1-11-6-7-12(10-13(11)16-14(20)15-2)21(18,19)17-8-4-3-5-9-17/h6-7,10H,3-5,8-9H2,1-2H3,(H2,15,16,20)
InChIKeyGPUWQVPTCJBKNA-UHFFFAOYSA-N
XLogP2.09
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.48
LogP ≤ 52.09
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

1-benzyl-3-(2-methyl-5-piperidin-1-ylsulfonylphenyl)thiourea
CID 3991323
1-(2-methyl-5-piperidin-1-ylsulfonylphenyl)-3-(2-phenylethyl)thiourea
CID 7943124
N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)cyclohexanecarboxamide
CID 18074440
1-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)-3-(2-methylphenyl)thiourea
CID 42993074
N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)-4-methylsulfonylbenzamide
CID 18284846
1-methyl-3-(3-pyrrolidin-1-ylsulfonylphenyl)thiourea
CID 4086118
N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)-2-piperidin-1-ium-1-ylacetamide
CID 8894842
methyl 4-[(2-methyl-5-piperidin-1-ylsulfonylphenyl)carbamoyl]benzoate
CID 7695652
N-(5-amino-2-methylphenyl)-2-methyl-5-piperidin-1-ylsulfonylbenzamide;hydrochloride
CID 120568671
N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)-1-(2,4,6-trimethylphenyl)sulfonylpiperidine-4-carboxamide
CID 4849484
4-(dimethylsulfamoyl)-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)benzamide
CID 4852363
5-methyl-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)pyrazine-2-carboxamide
CID 9454137

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-(2-methyl-5-piperidin-1-ylsulfonylphenyl)thiourea?
The IUPAC name of 1-methyl-3-(2-methyl-5-piperidin-1-ylsulfonylphenyl)thiourea (CID 7941210) is 1-methyl-3-(2-methyl-5-piperidin-1-ylsulfonylphenyl)thiourea.
What is the SMILES notation for 1-methyl-3-(2-methyl-5-piperidin-1-ylsulfonylphenyl)thiourea?
The canonical SMILES for 1-methyl-3-(2-methyl-5-piperidin-1-ylsulfonylphenyl)thiourea is CNC(=S)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1C.
What is the InChIKey of 1-methyl-3-(2-methyl-5-piperidin-1-ylsulfonylphenyl)thiourea?
The InChIKey is GPUWQVPTCJBKNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2S2/c1-11-6-7-12(10-13(11)16-14(20)15-2)21(18,19)17-8-4-3-5-9-17/h6-7,10H,3-5,8-9H2,1-2H3,(H2,15,16,20).
What are the key properties of 1-methyl-3-(2-methyl-5-piperidin-1-ylsulfonylphenyl)thiourea?
1-methyl-3-(2-methyl-5-piperidin-1-ylsulfonylphenyl)thiourea has a molecular weight of 327.48 g/mol, XLogP of 2.09, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(2-methyl-5-piperidin-1-ylsulfonylphenyl)thiourea is sourced from PubChem (CID 7941210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).