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

C15H14Cl2N4O2S — CID 135433203

IUPAC1-(3,4-dichlorophenyl)-3-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]thiourea
SMILESCc1ncc(CO)c(/C=N/NC(=S)Nc2ccc(Cl)c(Cl)c2)c1O
InChIInChI=1S/C15H14Cl2N4O2S/c1-8-14(23)11(9(7-22)5-18-8)6-19-21-15(24)20-10-2-3-12(16)13(17)4-10/h2-6,22-23H,7H2,1H3,(H2,20,21,24)/b19-6+
InChIKeyIWDXXTGTBGEVLM-KPSZGOFPSA-N
MW385.28 g/mol
LogP3.22
Rot. Bonds4

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

1-(3,4-dichlorophenyl)-3-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]thiourea (PubChem CID 135433203) has the molecular formula C15H14Cl2N4O2S and a molecular weight of 385.28 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)-3-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]thiourea.

Molecular Properties

Compound Name1-(3,4-dichlorophenyl)-3-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]thiourea
PubChem CID135433203
Molecular FormulaC15H14Cl2N4O2S
Molecular Weight385.28 g/mol
Exact Mass384.02
IUPAC Name1-(3,4-dichlorophenyl)-3-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]thiourea
SMILESCc1ncc(CO)c(/C=N/NC(=S)Nc2ccc(Cl)c(Cl)c2)c1O
InChIInChI=1S/C15H14Cl2N4O2S/c1-8-14(23)11(9(7-22)5-18-8)6-19-21-15(24)20-10-2-3-12(16)13(17)4-10/h2-6,22-23H,7H2,1H3,(H2,20,21,24)/b19-6+
InChIKeyIWDXXTGTBGEVLM-KPSZGOFPSA-N
XLogP3.22
TPSA89.77 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.28
LogP ≤ 53.22
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dichlorophenyl)-3-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]thiourea?
The IUPAC name of 1-(3,4-dichlorophenyl)-3-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]thiourea (CID 135433203) is 1-(3,4-dichlorophenyl)-3-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]thiourea.
What is the SMILES notation for 1-(3,4-dichlorophenyl)-3-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]thiourea?
The canonical SMILES for 1-(3,4-dichlorophenyl)-3-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]thiourea is Cc1ncc(CO)c(/C=N/NC(=S)Nc2ccc(Cl)c(Cl)c2)c1O.
What is the InChIKey of 1-(3,4-dichlorophenyl)-3-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]thiourea?
The InChIKey is IWDXXTGTBGEVLM-KPSZGOFPSA-N. The full InChI is InChI=1S/C15H14Cl2N4O2S/c1-8-14(23)11(9(7-22)5-18-8)6-19-21-15(24)20-10-2-3-12(16)13(17)4-10/h2-6,22-23H,7H2,1H3,(H2,20,21,24)/b19-6+.
What are the key properties of 1-(3,4-dichlorophenyl)-3-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]thiourea?
1-(3,4-dichlorophenyl)-3-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]thiourea has a molecular weight of 385.28 g/mol, XLogP of 3.22, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dichlorophenyl)-3-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]thiourea is sourced from PubChem (CID 135433203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).