1-(dimethylamino)-3-(4-piperidin-1-ylsulfonylphenyl)thiourea

C14H22N4O2S2 — CID 2803074

IUPAC1-(dimethylamino)-3-(4-piperidin-1-ylsulfonylphenyl)thiourea
SMILESCN(C)NC(=S)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIInChI=1S/C14H22N4O2S2/c1-17(2)16-14(21)15-12-6-8-13(9-7-12)22(19,20)18-10-4-3-5-11-18/h6-9H,3-5,10-11H2,1-2H3,(H2,15,16,21)
InChIKeyPBKMOQKLVMSLBX-UHFFFAOYSA-N
MW342.49 g/mol
LogP1.62
Rot. Bonds4

About 1-(dimethylamino)-3-(4-piperidin-1-ylsulfonylphenyl)thiourea

1-(dimethylamino)-3-(4-piperidin-1-ylsulfonylphenyl)thiourea (PubChem CID 2803074) has the molecular formula C14H22N4O2S2 and a molecular weight of 342.49 g/mol. Its IUPAC name is 1-(dimethylamino)-3-(4-piperidin-1-ylsulfonylphenyl)thiourea.

Molecular Properties

Compound Name1-(dimethylamino)-3-(4-piperidin-1-ylsulfonylphenyl)thiourea
PubChem CID2803074
Molecular FormulaC14H22N4O2S2
Molecular Weight342.49 g/mol
Exact Mass342.12
IUPAC Name1-(dimethylamino)-3-(4-piperidin-1-ylsulfonylphenyl)thiourea
SMILESCN(C)NC(=S)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIInChI=1S/C14H22N4O2S2/c1-17(2)16-14(21)15-12-6-8-13(9-7-12)22(19,20)18-10-4-3-5-11-18/h6-9H,3-5,10-11H2,1-2H3,(H2,15,16,21)
InChIKeyPBKMOQKLVMSLBX-UHFFFAOYSA-N
XLogP1.62
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.49
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(dimethylamino)-3-(4-piperidin-1-ylsulfonylphenyl)thiourea?
The IUPAC name of 1-(dimethylamino)-3-(4-piperidin-1-ylsulfonylphenyl)thiourea (CID 2803074) is 1-(dimethylamino)-3-(4-piperidin-1-ylsulfonylphenyl)thiourea.
What is the SMILES notation for 1-(dimethylamino)-3-(4-piperidin-1-ylsulfonylphenyl)thiourea?
The canonical SMILES for 1-(dimethylamino)-3-(4-piperidin-1-ylsulfonylphenyl)thiourea is CN(C)NC(=S)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1.
What is the InChIKey of 1-(dimethylamino)-3-(4-piperidin-1-ylsulfonylphenyl)thiourea?
The InChIKey is PBKMOQKLVMSLBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O2S2/c1-17(2)16-14(21)15-12-6-8-13(9-7-12)22(19,20)18-10-4-3-5-11-18/h6-9H,3-5,10-11H2,1-2H3,(H2,15,16,21).
What are the key properties of 1-(dimethylamino)-3-(4-piperidin-1-ylsulfonylphenyl)thiourea?
1-(dimethylamino)-3-(4-piperidin-1-ylsulfonylphenyl)thiourea has a molecular weight of 342.49 g/mol, XLogP of 1.62, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(dimethylamino)-3-(4-piperidin-1-ylsulfonylphenyl)thiourea is sourced from PubChem (CID 2803074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).