1-(3-chlorophenyl)-3-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]thiourea

C15H15ClN4O2S — CID 135433208

IUPAC1-(3-chlorophenyl)-3-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]thiourea
SMILESCc1ncc(CO)c(/C=N/NC(=S)Nc2cccc(Cl)c2)c1O
InChIInChI=1S/C15H15ClN4O2S/c1-9-14(22)13(10(8-21)6-17-9)7-18-20-15(23)19-12-4-2-3-11(16)5-12/h2-7,21-22H,8H2,1H3,(H2,19,20,23)/b18-7+
InChIKeyYFJGFVLHZQRZCR-CNHKJKLMSA-N
MW350.83 g/mol
LogP2.56
Rot. Bonds4

About 1-(3-chlorophenyl)-3-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]thiourea

1-(3-chlorophenyl)-3-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]thiourea (PubChem CID 135433208) has the molecular formula C15H15ClN4O2S and a molecular weight of 350.83 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-3-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]thiourea.

Molecular Properties

Compound Name1-(3-chlorophenyl)-3-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]thiourea
PubChem CID135433208
Molecular FormulaC15H15ClN4O2S
Molecular Weight350.83 g/mol
Exact Mass350.06
IUPAC Name1-(3-chlorophenyl)-3-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]thiourea
SMILESCc1ncc(CO)c(/C=N/NC(=S)Nc2cccc(Cl)c2)c1O
InChIInChI=1S/C15H15ClN4O2S/c1-9-14(22)13(10(8-21)6-17-9)7-18-20-15(23)19-12-4-2-3-11(16)5-12/h2-7,21-22H,8H2,1H3,(H2,19,20,23)/b18-7+
InChIKeyYFJGFVLHZQRZCR-CNHKJKLMSA-N
XLogP2.56
TPSA89.77 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.83
LogP ≤ 52.56
H-Bond Donors ≤ 54
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'}

Analyze 1-(3-chlorophenyl)-3-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-3-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]thiourea?
The IUPAC name of 1-(3-chlorophenyl)-3-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]thiourea (CID 135433208) is 1-(3-chlorophenyl)-3-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]thiourea.
What is the SMILES notation for 1-(3-chlorophenyl)-3-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]thiourea?
The canonical SMILES for 1-(3-chlorophenyl)-3-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]thiourea is Cc1ncc(CO)c(/C=N/NC(=S)Nc2cccc(Cl)c2)c1O.
What is the InChIKey of 1-(3-chlorophenyl)-3-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]thiourea?
The InChIKey is YFJGFVLHZQRZCR-CNHKJKLMSA-N. The full InChI is InChI=1S/C15H15ClN4O2S/c1-9-14(22)13(10(8-21)6-17-9)7-18-20-15(23)19-12-4-2-3-11(16)5-12/h2-7,21-22H,8H2,1H3,(H2,19,20,23)/b18-7+.
What are the key properties of 1-(3-chlorophenyl)-3-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]thiourea?
1-(3-chlorophenyl)-3-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]thiourea has a molecular weight of 350.83 g/mol, XLogP of 2.56, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-3-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]thiourea is sourced from PubChem (CID 135433208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).