N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]benzenecarbothioamide

C15H15N3O2S — CID 135745797

IUPACN-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]benzenecarbothioamide
SMILESCc1ncc(CO)c(/C=N/NC(=S)c2ccccc2)c1O
InChIInChI=1S/C15H15N3O2S/c1-10-14(20)13(12(9-19)7-16-10)8-17-18-15(21)11-5-3-2-4-6-11/h2-8,19-20H,9H2,1H3,(H,18,21)/b17-8+
InChIKeyYLXWRWVMUSZSLF-CAOOACKPSA-N
MW301.37 g/mol
LogP1.89
Rot. Bonds4

About N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]benzenecarbothioamide

N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]benzenecarbothioamide (PubChem CID 135745797) has the molecular formula C15H15N3O2S and a molecular weight of 301.37 g/mol. Its IUPAC name is N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]benzenecarbothioamide.

Molecular Properties

Compound NameN-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]benzenecarbothioamide
PubChem CID135745797
Molecular FormulaC15H15N3O2S
Molecular Weight301.37 g/mol
Exact Mass301.09
IUPAC NameN-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]benzenecarbothioamide
SMILESCc1ncc(CO)c(/C=N/NC(=S)c2ccccc2)c1O
InChIInChI=1S/C15H15N3O2S/c1-10-14(20)13(12(9-19)7-16-10)8-17-18-15(21)11-5-3-2-4-6-11/h2-8,19-20H,9H2,1H3,(H,18,21)/b17-8+
InChIKeyYLXWRWVMUSZSLF-CAOOACKPSA-N
XLogP1.89
TPSA77.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 51.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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 N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]benzenecarbothioamide?
The IUPAC name of N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]benzenecarbothioamide (CID 135745797) is N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]benzenecarbothioamide.
What is the SMILES notation for N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]benzenecarbothioamide?
The canonical SMILES for N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]benzenecarbothioamide is Cc1ncc(CO)c(/C=N/NC(=S)c2ccccc2)c1O.
What is the InChIKey of N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]benzenecarbothioamide?
The InChIKey is YLXWRWVMUSZSLF-CAOOACKPSA-N. The full InChI is InChI=1S/C15H15N3O2S/c1-10-14(20)13(12(9-19)7-16-10)8-17-18-15(21)11-5-3-2-4-6-11/h2-8,19-20H,9H2,1H3,(H,18,21)/b17-8+.
What are the key properties of N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]benzenecarbothioamide?
N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]benzenecarbothioamide has a molecular weight of 301.37 g/mol, XLogP of 1.89, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]benzenecarbothioamide is sourced from PubChem (CID 135745797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).