1-benzyl-3-[(Z)-(3-hydroxy-4-methoxyphenyl)methylideneamino]thiourea

C16H17N3O2S — CID 6310249

IUPAC1-benzyl-3-[(Z)-(3-hydroxy-4-methoxyphenyl)methylideneamino]thiourea
SMILESCOc1ccc(/C=N\NC(=S)NCc2ccccc2)cc1O
InChIInChI=1S/C16H17N3O2S/c1-21-15-8-7-13(9-14(15)20)11-18-19-16(22)17-10-12-5-3-2-4-6-12/h2-9,11,20H,10H2,1H3,(H2,17,19,22)/b18-11-
InChIKeyGFPSFOMFUCVWOZ-WQRHYEAKSA-N
MW315.40 g/mol
LogP2.40
Rot. Bonds5

About 1-benzyl-3-[(Z)-(3-hydroxy-4-methoxyphenyl)methylideneamino]thiourea

1-benzyl-3-[(Z)-(3-hydroxy-4-methoxyphenyl)methylideneamino]thiourea (PubChem CID 6310249) has the molecular formula C16H17N3O2S and a molecular weight of 315.40 g/mol. Its IUPAC name is 1-benzyl-3-[(Z)-(3-hydroxy-4-methoxyphenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name1-benzyl-3-[(Z)-(3-hydroxy-4-methoxyphenyl)methylideneamino]thiourea
PubChem CID6310249
Molecular FormulaC16H17N3O2S
Molecular Weight315.40 g/mol
Exact Mass315.10
IUPAC Name1-benzyl-3-[(Z)-(3-hydroxy-4-methoxyphenyl)methylideneamino]thiourea
SMILESCOc1ccc(/C=N\NC(=S)NCc2ccccc2)cc1O
InChIInChI=1S/C16H17N3O2S/c1-21-15-8-7-13(9-14(15)20)11-18-19-16(22)17-10-12-5-3-2-4-6-12/h2-9,11,20H,10H2,1H3,(H2,17,19,22)/b18-11-
InChIKeyGFPSFOMFUCVWOZ-WQRHYEAKSA-N
XLogP2.40
TPSA65.88 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.40
LogP ≤ 52.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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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Related Compounds

1-[(Z)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-3-prop-2-enylthiourea
CID 6163817
1-benzyl-3-[(3-methoxyphenyl)methylideneamino]thiourea
CID 3394811
1-benzyl-3-[(E)-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]thiourea
CID 110338066
1-[(3,4-dimethoxyphenyl)methylideneamino]-3-(2-phenylethyl)thiourea
CID 2396035
[4-[(benzylcarbamothioylhydrazinylidene)methyl]-2-methoxyphenyl] 4-fluorobenzoate
CID 4240915
2-[4-[(Z)-(benzylcarbamothioylhydrazinylidene)methyl]-2,6-dimethoxyphenoxy]acetamide
CID 8826313
1-[(Z)-(3-fluoro-4-methoxyphenyl)methylideneamino]-3-[(4-methoxyphenyl)methyl]thiourea
CID 8979552
1-[(3-hydroxy-4-methoxyphenyl)methylideneamino]-3-propan-2-ylthiourea
CID 4266602
1-benzyl-3-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]thiourea
CID 135731232
2-[4-[(E)-(benzylcarbamothioylhydrazinylidene)methyl]-2-methoxyphenoxy]-N-(2-chlorophenyl)acetamide
CID 16553739
1-[(3-bromo-4-methoxyphenyl)methyl]-3-[(Z)-(4-hydroxyphenyl)methylideneamino]thiourea
CID 135804048
1-[(Z)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-3-(4-methylphenyl)thiourea
CID 5417764

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[(Z)-(3-hydroxy-4-methoxyphenyl)methylideneamino]thiourea?
The IUPAC name of 1-benzyl-3-[(Z)-(3-hydroxy-4-methoxyphenyl)methylideneamino]thiourea (CID 6310249) is 1-benzyl-3-[(Z)-(3-hydroxy-4-methoxyphenyl)methylideneamino]thiourea.
What is the SMILES notation for 1-benzyl-3-[(Z)-(3-hydroxy-4-methoxyphenyl)methylideneamino]thiourea?
The canonical SMILES for 1-benzyl-3-[(Z)-(3-hydroxy-4-methoxyphenyl)methylideneamino]thiourea is COc1ccc(/C=N\NC(=S)NCc2ccccc2)cc1O.
What is the InChIKey of 1-benzyl-3-[(Z)-(3-hydroxy-4-methoxyphenyl)methylideneamino]thiourea?
The InChIKey is GFPSFOMFUCVWOZ-WQRHYEAKSA-N. The full InChI is InChI=1S/C16H17N3O2S/c1-21-15-8-7-13(9-14(15)20)11-18-19-16(22)17-10-12-5-3-2-4-6-12/h2-9,11,20H,10H2,1H3,(H2,17,19,22)/b18-11-.
What are the key properties of 1-benzyl-3-[(Z)-(3-hydroxy-4-methoxyphenyl)methylideneamino]thiourea?
1-benzyl-3-[(Z)-(3-hydroxy-4-methoxyphenyl)methylideneamino]thiourea has a molecular weight of 315.40 g/mol, XLogP of 2.40, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[(Z)-(3-hydroxy-4-methoxyphenyl)methylideneamino]thiourea is sourced from PubChem (CID 6310249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).