1-(4-piperidin-1-ylsulfonylphenyl)-3-(pyridin-2-ylmethylideneamino)thiourea

C18H21N5O2S2 — CID 2803714

IUPAC1-(4-piperidin-1-ylsulfonylphenyl)-3-(pyridin-2-ylmethylideneamino)thiourea
SMILESO=S(=O)(c1ccc(NC(=S)NN=Cc2ccccn2)cc1)N1CCCCC1
InChIInChI=1S/C18H21N5O2S2/c24-27(25,23-12-4-1-5-13-23)17-9-7-15(8-10-17)21-18(26)22-20-14-16-6-2-3-11-19-16/h2-3,6-11,14H,1,4-5,12-13H2,(H2,21,22,26)
InChIKeyVRKITJHLGBFEGG-UHFFFAOYSA-N
MW403.53 g/mol
LogP2.58
Rot. Bonds5

About 1-(4-piperidin-1-ylsulfonylphenyl)-3-(pyridin-2-ylmethylideneamino)thiourea

1-(4-piperidin-1-ylsulfonylphenyl)-3-(pyridin-2-ylmethylideneamino)thiourea (PubChem CID 2803714) has the molecular formula C18H21N5O2S2 and a molecular weight of 403.53 g/mol. Its IUPAC name is 1-(4-piperidin-1-ylsulfonylphenyl)-3-(pyridin-2-ylmethylideneamino)thiourea.

Molecular Properties

Compound Name1-(4-piperidin-1-ylsulfonylphenyl)-3-(pyridin-2-ylmethylideneamino)thiourea
PubChem CID2803714
Molecular FormulaC18H21N5O2S2
Molecular Weight403.53 g/mol
Exact Mass403.11
IUPAC Name1-(4-piperidin-1-ylsulfonylphenyl)-3-(pyridin-2-ylmethylideneamino)thiourea
SMILESO=S(=O)(c1ccc(NC(=S)NN=Cc2ccccn2)cc1)N1CCCCC1
InChIInChI=1S/C18H21N5O2S2/c24-27(25,23-12-4-1-5-13-23)17-9-7-15(8-10-17)21-18(26)22-20-14-16-6-2-3-11-19-16/h2-3,6-11,14H,1,4-5,12-13H2,(H2,21,22,26)
InChIKeyVRKITJHLGBFEGG-UHFFFAOYSA-N
XLogP2.58
TPSA86.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.53
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'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-(4-piperidin-1-ylsulfonylphenyl)-3-(pyridin-2-ylmethylideneamino)thiourea?
The IUPAC name of 1-(4-piperidin-1-ylsulfonylphenyl)-3-(pyridin-2-ylmethylideneamino)thiourea (CID 2803714) is 1-(4-piperidin-1-ylsulfonylphenyl)-3-(pyridin-2-ylmethylideneamino)thiourea.
What is the SMILES notation for 1-(4-piperidin-1-ylsulfonylphenyl)-3-(pyridin-2-ylmethylideneamino)thiourea?
The canonical SMILES for 1-(4-piperidin-1-ylsulfonylphenyl)-3-(pyridin-2-ylmethylideneamino)thiourea is O=S(=O)(c1ccc(NC(=S)NN=Cc2ccccn2)cc1)N1CCCCC1.
What is the InChIKey of 1-(4-piperidin-1-ylsulfonylphenyl)-3-(pyridin-2-ylmethylideneamino)thiourea?
The InChIKey is VRKITJHLGBFEGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O2S2/c24-27(25,23-12-4-1-5-13-23)17-9-7-15(8-10-17)21-18(26)22-20-14-16-6-2-3-11-19-16/h2-3,6-11,14H,1,4-5,12-13H2,(H2,21,22,26).
What are the key properties of 1-(4-piperidin-1-ylsulfonylphenyl)-3-(pyridin-2-ylmethylideneamino)thiourea?
1-(4-piperidin-1-ylsulfonylphenyl)-3-(pyridin-2-ylmethylideneamino)thiourea has a molecular weight of 403.53 g/mol, XLogP of 2.58, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-piperidin-1-ylsulfonylphenyl)-3-(pyridin-2-ylmethylideneamino)thiourea is sourced from PubChem (CID 2803714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).