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

C14H13N5OS — CID 135666519

IUPAC1-[(E)-(2-hydroxyphenyl)methylideneamino]-3-[(E)-pyridin-2-ylmethylideneamino]thiourea
SMILESOc1ccccc1/C=N/NC(=S)N/N=C/c1ccccn1
InChIInChI=1S/C14H13N5OS/c20-13-7-2-1-5-11(13)9-16-18-14(21)19-17-10-12-6-3-4-8-15-12/h1-10,20H,(H2,18,19,21)/b16-9+,17-10+
InChIKeyKIKZQLHDROYPCV-CZCYGEDCSA-N
MW299.36 g/mol
LogP1.62
Rot. Bonds4

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

1-[(E)-(2-hydroxyphenyl)methylideneamino]-3-[(E)-pyridin-2-ylmethylideneamino]thiourea (PubChem CID 135666519) has the molecular formula C14H13N5OS and a molecular weight of 299.36 g/mol. Its IUPAC name is 1-[(E)-(2-hydroxyphenyl)methylideneamino]-3-[(E)-pyridin-2-ylmethylideneamino]thiourea.

Molecular Properties

Compound Name1-[(E)-(2-hydroxyphenyl)methylideneamino]-3-[(E)-pyridin-2-ylmethylideneamino]thiourea
PubChem CID135666519
Molecular FormulaC14H13N5OS
Molecular Weight299.36 g/mol
Exact Mass299.08
IUPAC Name1-[(E)-(2-hydroxyphenyl)methylideneamino]-3-[(E)-pyridin-2-ylmethylideneamino]thiourea
SMILESOc1ccccc1/C=N/NC(=S)N/N=C/c1ccccn1
InChIInChI=1S/C14H13N5OS/c20-13-7-2-1-5-11(13)9-16-18-14(21)19-17-10-12-6-3-4-8-15-12/h1-10,20H,(H2,18,19,21)/b16-9+,17-10+
InChIKeyKIKZQLHDROYPCV-CZCYGEDCSA-N
XLogP1.62
TPSA81.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.36
LogP ≤ 51.62
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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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-(2-hydroxyphenyl)methylideneamino]-3-[(E)-pyridin-2-ylmethylideneamino]thiourea?
The IUPAC name of 1-[(E)-(2-hydroxyphenyl)methylideneamino]-3-[(E)-pyridin-2-ylmethylideneamino]thiourea (CID 135666519) is 1-[(E)-(2-hydroxyphenyl)methylideneamino]-3-[(E)-pyridin-2-ylmethylideneamino]thiourea.
What is the SMILES notation for 1-[(E)-(2-hydroxyphenyl)methylideneamino]-3-[(E)-pyridin-2-ylmethylideneamino]thiourea?
The canonical SMILES for 1-[(E)-(2-hydroxyphenyl)methylideneamino]-3-[(E)-pyridin-2-ylmethylideneamino]thiourea is Oc1ccccc1/C=N/NC(=S)N/N=C/c1ccccn1.
What is the InChIKey of 1-[(E)-(2-hydroxyphenyl)methylideneamino]-3-[(E)-pyridin-2-ylmethylideneamino]thiourea?
The InChIKey is KIKZQLHDROYPCV-CZCYGEDCSA-N. The full InChI is InChI=1S/C14H13N5OS/c20-13-7-2-1-5-11(13)9-16-18-14(21)19-17-10-12-6-3-4-8-15-12/h1-10,20H,(H2,18,19,21)/b16-9+,17-10+.
What are the key properties of 1-[(E)-(2-hydroxyphenyl)methylideneamino]-3-[(E)-pyridin-2-ylmethylideneamino]thiourea?
1-[(E)-(2-hydroxyphenyl)methylideneamino]-3-[(E)-pyridin-2-ylmethylideneamino]thiourea has a molecular weight of 299.36 g/mol, XLogP of 1.62, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-(2-hydroxyphenyl)methylideneamino]-3-[(E)-pyridin-2-ylmethylideneamino]thiourea is sourced from PubChem (CID 135666519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).