[[2-hydroxy-5-[3-(hydroxymethyl)phenyl]phenyl]methylideneamino]thiourea

C15H15N3O2S — CID 136591908

IUPAC[[2-hydroxy-5-[3-(hydroxymethyl)phenyl]phenyl]methylideneamino]thiourea
SMILESNC(=S)NN=Cc1cc(-c2cccc(CO)c2)ccc1O
InChIInChI=1S/C15H15N3O2S/c16-15(21)18-17-8-13-7-12(4-5-14(13)20)11-3-1-2-10(6-11)9-19/h1-8,19-20H,9H2,(H3,16,18,21)
InChIKeyMUWCZOZFIXRNDB-UHFFFAOYSA-N
MW301.37 g/mol
LogP1.72
Rot. Bonds4

About [[2-hydroxy-5-[3-(hydroxymethyl)phenyl]phenyl]methylideneamino]thiourea

[[2-hydroxy-5-[3-(hydroxymethyl)phenyl]phenyl]methylideneamino]thiourea (PubChem CID 136591908) has the molecular formula C15H15N3O2S and a molecular weight of 301.37 g/mol. Its IUPAC name is [[2-hydroxy-5-[3-(hydroxymethyl)phenyl]phenyl]methylideneamino]thiourea.

Molecular Properties

Compound Name[[2-hydroxy-5-[3-(hydroxymethyl)phenyl]phenyl]methylideneamino]thiourea
PubChem CID136591908
Molecular FormulaC15H15N3O2S
Molecular Weight301.37 g/mol
Exact Mass301.09
IUPAC Name[[2-hydroxy-5-[3-(hydroxymethyl)phenyl]phenyl]methylideneamino]thiourea
SMILESNC(=S)NN=Cc1cc(-c2cccc(CO)c2)ccc1O
InChIInChI=1S/C15H15N3O2S/c16-15(21)18-17-8-13-7-12(4-5-14(13)20)11-3-1-2-10(6-11)9-19/h1-8,19-20H,9H2,(H3,16,18,21)
InChIKeyMUWCZOZFIXRNDB-UHFFFAOYSA-N
XLogP1.72
TPSA90.87 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 51.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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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Related Compounds

[[2-hydroxy-5-[4-(hydroxymethyl)phenyl]phenyl]methylideneamino]thiourea
CID 136598454
[(Z)-[2-hydroxy-5-(3-methylphenyl)phenyl]methylideneamino]thiourea
CID 136657265
[[3-[4-(hydroxymethyl)phenyl]phenyl]methylideneamino]thiourea
CID 168534984
[(Z)-[2-hydroxy-5-(3-methylphenyl)phenyl]methylideneamino]urea
CID 136506570
[[5-[(4-chlorophenyl)diazenyl]-2-hydroxyphenyl]methylideneamino]thiourea
CID 135990550
[(3,4-dihydroxyphenyl)methylideneamino]thiourea
CID 681134
[(E)-(4-phenylphenyl)methylideneamino]thiourea;hydrate
CID 139078865
tert-butyl 3-[(carbamothioylhydrazinylidene)methyl]-4-hydroxybenzoate
CID 168535840
[(4-bromo-2-phenylmethoxyphenyl)methylideneamino]thiourea
CID 168535095
[(E)-[2-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]thiourea
CID 6876815
[(Z)-(3-methylphenyl)methylideneamino]thiourea
CID 5375307
[(2-bromo-5-hydroxyphenyl)methylideneamino]thiourea
CID 168534135

Frequently Asked Questions

What is the IUPAC name of [[2-hydroxy-5-[3-(hydroxymethyl)phenyl]phenyl]methylideneamino]thiourea?
The IUPAC name of [[2-hydroxy-5-[3-(hydroxymethyl)phenyl]phenyl]methylideneamino]thiourea (CID 136591908) is [[2-hydroxy-5-[3-(hydroxymethyl)phenyl]phenyl]methylideneamino]thiourea.
What is the SMILES notation for [[2-hydroxy-5-[3-(hydroxymethyl)phenyl]phenyl]methylideneamino]thiourea?
The canonical SMILES for [[2-hydroxy-5-[3-(hydroxymethyl)phenyl]phenyl]methylideneamino]thiourea is NC(=S)NN=Cc1cc(-c2cccc(CO)c2)ccc1O.
What is the InChIKey of [[2-hydroxy-5-[3-(hydroxymethyl)phenyl]phenyl]methylideneamino]thiourea?
The InChIKey is MUWCZOZFIXRNDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O2S/c16-15(21)18-17-8-13-7-12(4-5-14(13)20)11-3-1-2-10(6-11)9-19/h1-8,19-20H,9H2,(H3,16,18,21).
What are the key properties of [[2-hydroxy-5-[3-(hydroxymethyl)phenyl]phenyl]methylideneamino]thiourea?
[[2-hydroxy-5-[3-(hydroxymethyl)phenyl]phenyl]methylideneamino]thiourea has a molecular weight of 301.37 g/mol, XLogP of 1.72, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-hydroxy-5-[3-(hydroxymethyl)phenyl]phenyl]methylideneamino]thiourea is sourced from PubChem (CID 136591908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).