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

C18H22N4O2S2 — CID 2803101

IUPAC1-(4-piperidin-1-ylsulfonylphenyl)-3-(pyridin-4-ylmethyl)thiourea
SMILESO=S(=O)(c1ccc(NC(=S)NCc2ccncc2)cc1)N1CCCCC1
InChIInChI=1S/C18H22N4O2S2/c23-26(24,22-12-2-1-3-13-22)17-6-4-16(5-7-17)21-18(25)20-14-15-8-10-19-11-9-15/h4-11H,1-3,12-14H2,(H2,20,21,25)
InChIKeyQHVYJQCGGPWRQY-UHFFFAOYSA-N
MW390.53 g/mol
LogP2.74
Rot. Bonds5

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

1-(4-piperidin-1-ylsulfonylphenyl)-3-(pyridin-4-ylmethyl)thiourea (PubChem CID 2803101) 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-4-ylmethyl)thiourea.

Molecular Properties

Compound Name1-(4-piperidin-1-ylsulfonylphenyl)-3-(pyridin-4-ylmethyl)thiourea
PubChem CID2803101
Molecular FormulaC18H22N4O2S2
Molecular Weight390.53 g/mol
Exact Mass390.12
IUPAC Name1-(4-piperidin-1-ylsulfonylphenyl)-3-(pyridin-4-ylmethyl)thiourea
SMILESO=S(=O)(c1ccc(NC(=S)NCc2ccncc2)cc1)N1CCCCC1
InChIInChI=1S/C18H22N4O2S2/c23-26(24,22-12-2-1-3-13-22)17-6-4-16(5-7-17)21-18(25)20-14-15-8-10-19-11-9-15/h4-11H,1-3,12-14H2,(H2,20,21,25)
InChIKeyQHVYJQCGGPWRQY-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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Related Compounds

1-[4-(Piperidin-1-Ylsulfonyl)phenyl]-3-(Pyridin-3-Ylmethyl)thiourea
CID 2803102
1-(Pyridin-3-ylmethyl)-3-(4-sulfamoylphenyl)thiourea
CID 892011
{4-[(2-Pyridin-3-ylpiperidin-1-yl)sulfonyl]phenyl}amine
CID 2770922
4-(2,6-Dimethyl-piperidine-1-sulfonyl)-N-(2-pyridin-4-yl-ethyl)-benzenesulfonamide
CID 3226853
1-[(4-Piperidin-1-ylsulfonylphenyl)methyl]-3-pyridin-3-ylurea
CID 51264526
1-[4-(Azetidin-1-ylsulfonyl)phenyl]-3-(pyridin-3-ylmethyl)urea
CID 56929243
1-[(4-Piperidin-1-ylsulfonylphenyl)methyl]-3-(pyridin-3-ylmethyl)urea
CID 66609911
1-[4-(Phenylsulfamoyl)phenyl]-3-(pyridin-3-ylmethyl)urea
CID 66610210
1-(4-Morpholin-4-ylsulfonylphenyl)-3-(pyridin-3-ylmethyl)urea
CID 66610246
1-[4-(Azepan-1-ylsulfonyl)phenyl]-3-(pyridin-3-ylmethyl)urea
CID 66610338
1-[(5-Fluoro-3-pyridinyl)methyl]-3-(4-piperidin-1-ylsulfonylphenyl)urea
CID 66610375
1-[4-(Butylsulfamoyl)phenyl]-3-(pyridin-3-ylmethyl)urea
CID 66610702

Frequently Asked Questions

What is the IUPAC name of 1-(4-piperidin-1-ylsulfonylphenyl)-3-(pyridin-4-ylmethyl)thiourea?
The IUPAC name of 1-(4-piperidin-1-ylsulfonylphenyl)-3-(pyridin-4-ylmethyl)thiourea (CID 2803101) is 1-(4-piperidin-1-ylsulfonylphenyl)-3-(pyridin-4-ylmethyl)thiourea.
What is the SMILES notation for 1-(4-piperidin-1-ylsulfonylphenyl)-3-(pyridin-4-ylmethyl)thiourea?
The canonical SMILES for 1-(4-piperidin-1-ylsulfonylphenyl)-3-(pyridin-4-ylmethyl)thiourea is O=S(=O)(c1ccc(NC(=S)NCc2ccncc2)cc1)N1CCCCC1.
What is the InChIKey of 1-(4-piperidin-1-ylsulfonylphenyl)-3-(pyridin-4-ylmethyl)thiourea?
The InChIKey is QHVYJQCGGPWRQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O2S2/c23-26(24,22-12-2-1-3-13-22)17-6-4-16(5-7-17)21-18(25)20-14-15-8-10-19-11-9-15/h4-11H,1-3,12-14H2,(H2,20,21,25).
What are the key properties of 1-(4-piperidin-1-ylsulfonylphenyl)-3-(pyridin-4-ylmethyl)thiourea?
1-(4-piperidin-1-ylsulfonylphenyl)-3-(pyridin-4-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-4-ylmethyl)thiourea is sourced from PubChem (CID 2803101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).