1-(4-hydroxyphenyl)-3-[(E)-pyridin-2-ylmethylideneamino]thiourea

C13H12N4OS — CID 177447098

IUPAC1-(4-hydroxyphenyl)-3-[(E)-pyridin-2-ylmethylideneamino]thiourea
SMILESOc1ccc(NC(=S)N/N=C/c2ccccn2)cc1
InChIInChI=1S/C13H12N4OS/c18-12-6-4-10(5-7-12)16-13(19)17-15-9-11-3-1-2-8-14-11/h1-9,18H,(H2,16,17,19)/b15-9+
InChIKeyWGIDOZMWGQCJAT-OQLLNIDSSA-N
MW272.33 g/mol
LogP2.11
Rot. Bonds3

About 1-(4-hydroxyphenyl)-3-[(E)-pyridin-2-ylmethylideneamino]thiourea

1-(4-hydroxyphenyl)-3-[(E)-pyridin-2-ylmethylideneamino]thiourea (PubChem CID 177447098) has the molecular formula C13H12N4OS and a molecular weight of 272.33 g/mol. Its IUPAC name is 1-(4-hydroxyphenyl)-3-[(E)-pyridin-2-ylmethylideneamino]thiourea.

Molecular Properties

Compound Name1-(4-hydroxyphenyl)-3-[(E)-pyridin-2-ylmethylideneamino]thiourea
PubChem CID177447098
Molecular FormulaC13H12N4OS
Molecular Weight272.33 g/mol
Exact Mass272.07
IUPAC Name1-(4-hydroxyphenyl)-3-[(E)-pyridin-2-ylmethylideneamino]thiourea
SMILESOc1ccc(NC(=S)N/N=C/c2ccccn2)cc1
InChIInChI=1S/C13H12N4OS/c18-12-6-4-10(5-7-12)16-13(19)17-15-9-11-3-1-2-8-14-11/h1-9,18H,(H2,16,17,19)/b15-9+
InChIKeyWGIDOZMWGQCJAT-OQLLNIDSSA-N
XLogP2.11
TPSA69.54 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.33
LogP ≤ 52.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', '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

1,3-bis[(E)-pyridin-2-ylmethylideneamino]thiourea;bis(cadmium(2+))
CID 10436322
[(Z)-pyridin-2-ylmethylideneamino]thiourea
CID 5354113
4-hydroxy-N-[(Z)-pyridin-2-ylmethylideneamino]benzamide
CID 5402772
1-[4-(5-pyridin-2-yl-4,5-dihydro-1H-pyrazol-3-yl)phenyl]-3-(pyridin-2-ylmethylideneamino)thiourea
CID 154115974
bis(methyl N-(pyridin-2-ylmethylideneamino)carbamodithioate);nickel
CID 50911309
dichlorocopper;1-(2-methoxyphenyl)-3-(pyridin-2-ylmethylideneamino)thiourea
CID 3005720
CID 50936105
CID 50936105
1-[(E)-(6-bromo-2-pyridinyl)methylideneamino]-3-phenylthiourea
CID 162651981
1-[(4-hydroxyphenyl)methylideneamino]-3-(4-methylphenyl)thiourea
CID 916423
1-butyl-3-(pyridin-2-ylmethylideneamino)thiourea;dichlorocopper
CID 3005763
N-[4-[(E)-[(4-hydroxyphenyl)carbamothioylhydrazinylidene]methyl]phenyl]acetamide
CID 143848723
1-[(Z)-benzylideneamino]-3-pyridin-2-ylthiourea
CID 5367275

Frequently Asked Questions

What is the IUPAC name of 1-(4-hydroxyphenyl)-3-[(E)-pyridin-2-ylmethylideneamino]thiourea?
The IUPAC name of 1-(4-hydroxyphenyl)-3-[(E)-pyridin-2-ylmethylideneamino]thiourea (CID 177447098) is 1-(4-hydroxyphenyl)-3-[(E)-pyridin-2-ylmethylideneamino]thiourea.
What is the SMILES notation for 1-(4-hydroxyphenyl)-3-[(E)-pyridin-2-ylmethylideneamino]thiourea?
The canonical SMILES for 1-(4-hydroxyphenyl)-3-[(E)-pyridin-2-ylmethylideneamino]thiourea is Oc1ccc(NC(=S)N/N=C/c2ccccn2)cc1.
What is the InChIKey of 1-(4-hydroxyphenyl)-3-[(E)-pyridin-2-ylmethylideneamino]thiourea?
The InChIKey is WGIDOZMWGQCJAT-OQLLNIDSSA-N. The full InChI is InChI=1S/C13H12N4OS/c18-12-6-4-10(5-7-12)16-13(19)17-15-9-11-3-1-2-8-14-11/h1-9,18H,(H2,16,17,19)/b15-9+.
What are the key properties of 1-(4-hydroxyphenyl)-3-[(E)-pyridin-2-ylmethylideneamino]thiourea?
1-(4-hydroxyphenyl)-3-[(E)-pyridin-2-ylmethylideneamino]thiourea has a molecular weight of 272.33 g/mol, XLogP of 2.11, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hydroxyphenyl)-3-[(E)-pyridin-2-ylmethylideneamino]thiourea is sourced from PubChem (CID 177447098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).