1-(4-piperidin-1-ylsulfonylphenyl)-3-(pyridin-3-ylmethyl)thiourea

C18H22N4O2S2 — CID 2803102

IUPAC1-(4-piperidin-1-ylsulfonylphenyl)-3-(pyridin-3-ylmethyl)thiourea
SMILESO=S(=O)(c1ccc(NC(=S)NCc2cccnc2)cc1)N1CCCCC1
InChIInChI=1S/C18H22N4O2S2/c23-26(24,22-11-2-1-3-12-22)17-8-6-16(7-9-17)21-18(25)20-14-15-5-4-10-19-13-15/h4-10,13H,1-3,11-12,14H2,(H2,20,21,25)
InChIKeyNIADLWNDYLCGNO-UHFFFAOYSA-N
MW390.53 g/mol
LogP2.74
Rot. Bonds5

About 1-(4-piperidin-1-ylsulfonylphenyl)-3-(pyridin-3-ylmethyl)thiourea

1-(4-piperidin-1-ylsulfonylphenyl)-3-(pyridin-3-ylmethyl)thiourea (PubChem CID 2803102) has the molecular formula C18H22N4O2S2 and a molecular weight of 390.53 g/mol. Its IUPAC name is 1-(4-piperidin-1-ylsulfonylphenyl)-3-(pyridin-3-ylmethyl)thiourea.

Molecular Properties

Compound Name1-(4-piperidin-1-ylsulfonylphenyl)-3-(pyridin-3-ylmethyl)thiourea
PubChem CID2803102
Molecular FormulaC18H22N4O2S2
Molecular Weight390.53 g/mol
Exact Mass390.12
IUPAC Name1-(4-piperidin-1-ylsulfonylphenyl)-3-(pyridin-3-ylmethyl)thiourea
SMILESO=S(=O)(c1ccc(NC(=S)NCc2cccnc2)cc1)N1CCCCC1
InChIInChI=1S/C18H22N4O2S2/c23-26(24,22-11-2-1-3-12-22)17-8-6-16(7-9-17)21-18(25)20-14-15-5-4-10-19-13-15/h4-10,13H,1-3,11-12,14H2,(H2,20,21,25)
InChIKeyNIADLWNDYLCGNO-UHFFFAOYSA-N
XLogP2.74
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.53
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(4-piperidin-1-ylsulfonylphenyl)-3-(pyridin-3-ylmethyl)thiourea?
The IUPAC name of 1-(4-piperidin-1-ylsulfonylphenyl)-3-(pyridin-3-ylmethyl)thiourea (CID 2803102) is 1-(4-piperidin-1-ylsulfonylphenyl)-3-(pyridin-3-ylmethyl)thiourea.
What is the SMILES notation for 1-(4-piperidin-1-ylsulfonylphenyl)-3-(pyridin-3-ylmethyl)thiourea?
The canonical SMILES for 1-(4-piperidin-1-ylsulfonylphenyl)-3-(pyridin-3-ylmethyl)thiourea is O=S(=O)(c1ccc(NC(=S)NCc2cccnc2)cc1)N1CCCCC1.
What is the InChIKey of 1-(4-piperidin-1-ylsulfonylphenyl)-3-(pyridin-3-ylmethyl)thiourea?
The InChIKey is NIADLWNDYLCGNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O2S2/c23-26(24,22-11-2-1-3-12-22)17-8-6-16(7-9-17)21-18(25)20-14-15-5-4-10-19-13-15/h4-10,13H,1-3,11-12,14H2,(H2,20,21,25).
What are the key properties of 1-(4-piperidin-1-ylsulfonylphenyl)-3-(pyridin-3-ylmethyl)thiourea?
1-(4-piperidin-1-ylsulfonylphenyl)-3-(pyridin-3-ylmethyl)thiourea has a molecular weight of 390.53 g/mol, XLogP of 2.74, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-piperidin-1-ylsulfonylphenyl)-3-(pyridin-3-ylmethyl)thiourea is sourced from PubChem (CID 2803102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).