1,1-dimethyl-3-(4-piperidin-1-ylsulfonylphenyl)thiourea

C14H21N3O2S2 — CID 2731113

IUPAC1,1-dimethyl-3-(4-piperidin-1-ylsulfonylphenyl)thiourea
SMILESCN(C)C(=S)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIInChI=1S/C14H21N3O2S2/c1-16(2)14(20)15-12-6-8-13(9-7-12)21(18,19)17-10-4-3-5-11-17/h6-9H,3-5,10-11H2,1-2H3,(H,15,20)
InChIKeyCMRGGLSAXZJANM-UHFFFAOYSA-N
MW327.48 g/mol
LogP2.12
Rot. Bonds3

About 1,1-dimethyl-3-(4-piperidin-1-ylsulfonylphenyl)thiourea

1,1-dimethyl-3-(4-piperidin-1-ylsulfonylphenyl)thiourea (PubChem CID 2731113) has the molecular formula C14H21N3O2S2 and a molecular weight of 327.48 g/mol. Its IUPAC name is 1,1-dimethyl-3-(4-piperidin-1-ylsulfonylphenyl)thiourea.

Molecular Properties

Compound Name1,1-dimethyl-3-(4-piperidin-1-ylsulfonylphenyl)thiourea
PubChem CID2731113
Molecular FormulaC14H21N3O2S2
Molecular Weight327.48 g/mol
Exact Mass327.11
IUPAC Name1,1-dimethyl-3-(4-piperidin-1-ylsulfonylphenyl)thiourea
SMILESCN(C)C(=S)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIInChI=1S/C14H21N3O2S2/c1-16(2)14(20)15-12-6-8-13(9-7-12)21(18,19)17-10-4-3-5-11-17/h6-9H,3-5,10-11H2,1-2H3,(H,15,20)
InChIKeyCMRGGLSAXZJANM-UHFFFAOYSA-N
XLogP2.12
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.48
LogP ≤ 52.12
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 1,1-dimethyl-3-(4-piperidin-1-ylsulfonylphenyl)thiourea?
The IUPAC name of 1,1-dimethyl-3-(4-piperidin-1-ylsulfonylphenyl)thiourea (CID 2731113) is 1,1-dimethyl-3-(4-piperidin-1-ylsulfonylphenyl)thiourea.
What is the SMILES notation for 1,1-dimethyl-3-(4-piperidin-1-ylsulfonylphenyl)thiourea?
The canonical SMILES for 1,1-dimethyl-3-(4-piperidin-1-ylsulfonylphenyl)thiourea is CN(C)C(=S)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1.
What is the InChIKey of 1,1-dimethyl-3-(4-piperidin-1-ylsulfonylphenyl)thiourea?
The InChIKey is CMRGGLSAXZJANM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2S2/c1-16(2)14(20)15-12-6-8-13(9-7-12)21(18,19)17-10-4-3-5-11-17/h6-9H,3-5,10-11H2,1-2H3,(H,15,20).
What are the key properties of 1,1-dimethyl-3-(4-piperidin-1-ylsulfonylphenyl)thiourea?
1,1-dimethyl-3-(4-piperidin-1-ylsulfonylphenyl)thiourea has a molecular weight of 327.48 g/mol, XLogP of 2.12, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethyl-3-(4-piperidin-1-ylsulfonylphenyl)thiourea is sourced from PubChem (CID 2731113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).