1-benzyl-3-[(2,4-dihydroxyphenyl)methylideneamino]thiourea

C15H15N3O2S — CID 3445356

IUPAC1-benzyl-3-[(2,4-dihydroxyphenyl)methylideneamino]thiourea
SMILESOc1ccc(C=NNC(=S)NCc2ccccc2)c(O)c1
InChIInChI=1S/C15H15N3O2S/c19-13-7-6-12(14(20)8-13)10-17-18-15(21)16-9-11-4-2-1-3-5-11/h1-8,10,19-20H,9H2,(H2,16,18,21)
InChIKeyPOQPXHRKLFLVPF-UHFFFAOYSA-N
MW301.37 g/mol
LogP2.10
Rot. Bonds4

About 1-benzyl-3-[(2,4-dihydroxyphenyl)methylideneamino]thiourea

1-benzyl-3-[(2,4-dihydroxyphenyl)methylideneamino]thiourea (PubChem CID 3445356) has the molecular formula C15H15N3O2S and a molecular weight of 301.37 g/mol. Its IUPAC name is 1-benzyl-3-[(2,4-dihydroxyphenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name1-benzyl-3-[(2,4-dihydroxyphenyl)methylideneamino]thiourea
PubChem CID3445356
Molecular FormulaC15H15N3O2S
Molecular Weight301.37 g/mol
Exact Mass301.09
IUPAC Name1-benzyl-3-[(2,4-dihydroxyphenyl)methylideneamino]thiourea
SMILESOc1ccc(C=NNC(=S)NCc2ccccc2)c(O)c1
InChIInChI=1S/C15H15N3O2S/c19-13-7-6-12(14(20)8-13)10-17-18-15(21)16-9-11-4-2-1-3-5-11/h1-8,10,19-20H,9H2,(H2,16,18,21)
InChIKeyPOQPXHRKLFLVPF-UHFFFAOYSA-N
XLogP2.10
TPSA76.88 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 ≤ 52.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'hzone_phenol_B(215)', '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

1-amino-3-[(E)-(2,4-dihydroxyphenyl)methylideneamino]thiourea
CID 143286476
1-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]-3-(3-methoxypropyl)thiourea
CID 135933853
1-benzyl-3-[(Z)-1H-indol-3-ylmethylideneamino]thiourea
CID 136661043
1-[(E)-(2-hydroxy-4-phenylmethoxyphenyl)methylideneamino]-3-methylthiourea
CID 139086277
1-benzyl-3-(ethylideneamino)thiourea
CID 171138414
1-benzyl-3-[(Z)-(2-nitrophenyl)methylideneamino]thiourea
CID 6164365
1-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-(3-ethoxypropyl)thiourea
CID 135817715
1-benzyl-3-[(Z)-(3-hydroxy-4-methoxyphenyl)methylideneamino]thiourea
CID 6310249
1-benzyl-3-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]thiourea
CID 135731232
1-benzyl-3-[(E)-(2,6-dichlorophenyl)methylideneamino]thiourea
CID 110337009
N-[2-[(2E)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide
CID 135644980
N-[2-[(2Z)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide
CID 136732643

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[(2,4-dihydroxyphenyl)methylideneamino]thiourea?
The IUPAC name of 1-benzyl-3-[(2,4-dihydroxyphenyl)methylideneamino]thiourea (CID 3445356) is 1-benzyl-3-[(2,4-dihydroxyphenyl)methylideneamino]thiourea.
What is the SMILES notation for 1-benzyl-3-[(2,4-dihydroxyphenyl)methylideneamino]thiourea?
The canonical SMILES for 1-benzyl-3-[(2,4-dihydroxyphenyl)methylideneamino]thiourea is Oc1ccc(C=NNC(=S)NCc2ccccc2)c(O)c1.
What is the InChIKey of 1-benzyl-3-[(2,4-dihydroxyphenyl)methylideneamino]thiourea?
The InChIKey is POQPXHRKLFLVPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O2S/c19-13-7-6-12(14(20)8-13)10-17-18-15(21)16-9-11-4-2-1-3-5-11/h1-8,10,19-20H,9H2,(H2,16,18,21).
What are the key properties of 1-benzyl-3-[(2,4-dihydroxyphenyl)methylideneamino]thiourea?
1-benzyl-3-[(2,4-dihydroxyphenyl)methylideneamino]thiourea has a molecular weight of 301.37 g/mol, XLogP of 2.10, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[(2,4-dihydroxyphenyl)methylideneamino]thiourea is sourced from PubChem (CID 3445356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).