1-[(2-hydroxyphenyl)methylideneamino]-3-(4-piperidin-1-ylsulfonylphenyl)thiourea

C19H22N4O3S2 — CID 5207424

IUPAC1-[(2-hydroxyphenyl)methylideneamino]-3-(4-piperidin-1-ylsulfonylphenyl)thiourea
SMILESO=S(=O)(c1ccc(NC(=S)NN=Cc2ccccc2O)cc1)N1CCCCC1
InChIInChI=1S/C19H22N4O3S2/c24-18-7-3-2-6-15(18)14-20-22-19(27)21-16-8-10-17(11-9-16)28(25,26)23-12-4-1-5-13-23/h2-3,6-11,14,24H,1,4-5,12-13H2,(H2,21,22,27)
InChIKeyHBJIKGJHUYWZDP-UHFFFAOYSA-N
MW418.54 g/mol
LogP2.89
Rot. Bonds5

About 1-[(2-hydroxyphenyl)methylideneamino]-3-(4-piperidin-1-ylsulfonylphenyl)thiourea

1-[(2-hydroxyphenyl)methylideneamino]-3-(4-piperidin-1-ylsulfonylphenyl)thiourea (PubChem CID 5207424) has the molecular formula C19H22N4O3S2 and a molecular weight of 418.54 g/mol. Its IUPAC name is 1-[(2-hydroxyphenyl)methylideneamino]-3-(4-piperidin-1-ylsulfonylphenyl)thiourea.

Molecular Properties

Compound Name1-[(2-hydroxyphenyl)methylideneamino]-3-(4-piperidin-1-ylsulfonylphenyl)thiourea
PubChem CID5207424
Molecular FormulaC19H22N4O3S2
Molecular Weight418.54 g/mol
Exact Mass418.11
IUPAC Name1-[(2-hydroxyphenyl)methylideneamino]-3-(4-piperidin-1-ylsulfonylphenyl)thiourea
SMILESO=S(=O)(c1ccc(NC(=S)NN=Cc2ccccc2O)cc1)N1CCCCC1
InChIInChI=1S/C19H22N4O3S2/c24-18-7-3-2-6-15(18)14-20-22-19(27)21-16-8-10-17(11-9-16)28(25,26)23-12-4-1-5-13-23/h2-3,6-11,14,24H,1,4-5,12-13H2,(H2,21,22,27)
InChIKeyHBJIKGJHUYWZDP-UHFFFAOYSA-N
XLogP2.89
TPSA94.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.54
LogP ≤ 52.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'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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Related Compounds

CID 135434847
CID 135434847
CID 135521510
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CID 135676268
CID 135676268
CID 135684269
CID 135684269
CID 168269810
CID 168269810
CID 9630101
CID 9630101
CID 2823898
CID 2823898
CID 135488762
CID 135488762
CID 9584569
CID 9584569
CID 135667290
CID 135667290
CID 5716161
CID 5716161
CID 702171
CID 702171

Frequently Asked Questions

What is the IUPAC name of 1-[(2-hydroxyphenyl)methylideneamino]-3-(4-piperidin-1-ylsulfonylphenyl)thiourea?
The IUPAC name of 1-[(2-hydroxyphenyl)methylideneamino]-3-(4-piperidin-1-ylsulfonylphenyl)thiourea (CID 5207424) is 1-[(2-hydroxyphenyl)methylideneamino]-3-(4-piperidin-1-ylsulfonylphenyl)thiourea.
What is the SMILES notation for 1-[(2-hydroxyphenyl)methylideneamino]-3-(4-piperidin-1-ylsulfonylphenyl)thiourea?
The canonical SMILES for 1-[(2-hydroxyphenyl)methylideneamino]-3-(4-piperidin-1-ylsulfonylphenyl)thiourea is O=S(=O)(c1ccc(NC(=S)NN=Cc2ccccc2O)cc1)N1CCCCC1.
What is the InChIKey of 1-[(2-hydroxyphenyl)methylideneamino]-3-(4-piperidin-1-ylsulfonylphenyl)thiourea?
The InChIKey is HBJIKGJHUYWZDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O3S2/c24-18-7-3-2-6-15(18)14-20-22-19(27)21-16-8-10-17(11-9-16)28(25,26)23-12-4-1-5-13-23/h2-3,6-11,14,24H,1,4-5,12-13H2,(H2,21,22,27).
What are the key properties of 1-[(2-hydroxyphenyl)methylideneamino]-3-(4-piperidin-1-ylsulfonylphenyl)thiourea?
1-[(2-hydroxyphenyl)methylideneamino]-3-(4-piperidin-1-ylsulfonylphenyl)thiourea has a molecular weight of 418.54 g/mol, XLogP of 2.89, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-hydroxyphenyl)methylideneamino]-3-(4-piperidin-1-ylsulfonylphenyl)thiourea is sourced from PubChem (CID 5207424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).