3-benzyl-1-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]-1-methylthiourea

C17H19N3O2S — CID 135784511

IUPAC3-benzyl-1-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]-1-methylthiourea
SMILESCOc1ccc(O)c(/C=N/N(C)C(=S)NCc2ccccc2)c1
InChIInChI=1S/C17H19N3O2S/c1-20(17(23)18-11-13-6-4-3-5-7-13)19-12-14-10-15(22-2)8-9-16(14)21/h3-10,12,21H,11H2,1-2H3,(H,18,23)/b19-12+
InChIKeyFTXXRSKKFQZISQ-XDHOZWIPSA-N
MW329.43 g/mol
LogP2.74
Rot. Bonds5

About 3-benzyl-1-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]-1-methylthiourea

3-benzyl-1-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]-1-methylthiourea (PubChem CID 135784511) has the molecular formula C17H19N3O2S and a molecular weight of 329.43 g/mol. Its IUPAC name is 3-benzyl-1-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]-1-methylthiourea.

Molecular Properties

Compound Name3-benzyl-1-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]-1-methylthiourea
PubChem CID135784511
Molecular FormulaC17H19N3O2S
Molecular Weight329.43 g/mol
Exact Mass329.12
IUPAC Name3-benzyl-1-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]-1-methylthiourea
SMILESCOc1ccc(O)c(/C=N/N(C)C(=S)NCc2ccccc2)c1
InChIInChI=1S/C17H19N3O2S/c1-20(17(23)18-11-13-6-4-3-5-7-13)19-12-14-10-15(22-2)8-9-16(14)21/h3-10,12,21H,11H2,1-2H3,(H,18,23)/b19-12+
InChIKeyFTXXRSKKFQZISQ-XDHOZWIPSA-N
XLogP2.74
TPSA57.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.43
LogP ≤ 52.74
H-Bond Donors ≤ 52
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

3-benzyl-1-[(Z)-(2-chlorophenyl)methylideneamino]-1-methylthiourea
CID 9174457
3-benzyl-1-[(Z)-(4,5-dimethoxy-2-nitrophenyl)methylideneamino]-1-methylthiourea
CID 9174421
3-benzyl-1-[(Z)-(2,5-dimethylphenyl)methylideneamino]-1-methylthiourea
CID 9174529
3-benzyl-1-methyl-1-[(Z)-(3-methylphenyl)methylideneamino]thiourea
CID 9174519
3-benzyl-1-[(Z)-(3-chloro-4-ethoxy-5-methoxyphenyl)methylideneamino]-1-methylthiourea
CID 9174443
4-methoxy-2-[(4-phenylmethoxyphenyl)iminomethyl]phenol
CID 135787695
3-[(4-methoxyphenyl)methyl]-1,1-dimethylthiourea
CID 15366755
2-[[1-[2-[(2-hydroxy-5-methoxyphenyl)methylideneamino]naphthalen-1-yl]naphthalen-2-yl]iminomethyl]-4-methoxyphenol
CID 136677845
[(2S)-1-[(2-hydroxy-5-methoxyphenyl)methylideneamino]-3-phenylpropan-2-yl]-dimethylazanium
CID 135758068
4-methoxy-2-[(4-phenoxyphenyl)iminomethyl]phenol
CID 135681255
2-[(3-chlorophenyl)methyliminomethyl]-4-methoxyphenol
CID 135595429
1-benzyl-3-[(3-methoxyphenyl)methylideneamino]thiourea
CID 3394811

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-1-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]-1-methylthiourea?
The IUPAC name of 3-benzyl-1-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]-1-methylthiourea (CID 135784511) is 3-benzyl-1-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]-1-methylthiourea.
What is the SMILES notation for 3-benzyl-1-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]-1-methylthiourea?
The canonical SMILES for 3-benzyl-1-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]-1-methylthiourea is COc1ccc(O)c(/C=N/N(C)C(=S)NCc2ccccc2)c1.
What is the InChIKey of 3-benzyl-1-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]-1-methylthiourea?
The InChIKey is FTXXRSKKFQZISQ-XDHOZWIPSA-N. The full InChI is InChI=1S/C17H19N3O2S/c1-20(17(23)18-11-13-6-4-3-5-7-13)19-12-14-10-15(22-2)8-9-16(14)21/h3-10,12,21H,11H2,1-2H3,(H,18,23)/b19-12+.
What are the key properties of 3-benzyl-1-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]-1-methylthiourea?
3-benzyl-1-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]-1-methylthiourea has a molecular weight of 329.43 g/mol, XLogP of 2.74, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-1-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]-1-methylthiourea is sourced from PubChem (CID 135784511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).