1-benzyl-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]thiourea

C17H19N3O3S — CID 3983204

IUPAC1-benzyl-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]thiourea
SMILESCOc1cc(C=NNC(=S)NCc2ccccc2)cc(OC)c1O
InChIInChI=1S/C17H19N3O3S/c1-22-14-8-13(9-15(23-2)16(14)21)11-19-20-17(24)18-10-12-6-4-3-5-7-12/h3-9,11,21H,10H2,1-2H3,(H2,18,20,24)
InChIKeyBVGPHYDJXNZCHC-UHFFFAOYSA-N
MW345.42 g/mol
LogP2.41
Rot. Bonds6

About 1-benzyl-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]thiourea

1-benzyl-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]thiourea (PubChem CID 3983204) has the molecular formula C17H19N3O3S and a molecular weight of 345.42 g/mol. Its IUPAC name is 1-benzyl-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name1-benzyl-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]thiourea
PubChem CID3983204
Molecular FormulaC17H19N3O3S
Molecular Weight345.42 g/mol
Exact Mass345.11
IUPAC Name1-benzyl-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]thiourea
SMILESCOc1cc(C=NNC(=S)NCc2ccccc2)cc(OC)c1O
InChIInChI=1S/C17H19N3O3S/c1-22-14-8-13(9-15(23-2)16(14)21)11-19-20-17(24)18-10-12-6-4-3-5-7-12/h3-9,11,21H,10H2,1-2H3,(H2,18,20,24)
InChIKeyBVGPHYDJXNZCHC-UHFFFAOYSA-N
XLogP2.41
TPSA75.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 52.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]thiourea?
The IUPAC name of 1-benzyl-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]thiourea (CID 3983204) is 1-benzyl-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]thiourea.
What is the SMILES notation for 1-benzyl-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]thiourea?
The canonical SMILES for 1-benzyl-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]thiourea is COc1cc(C=NNC(=S)NCc2ccccc2)cc(OC)c1O.
What is the InChIKey of 1-benzyl-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]thiourea?
The InChIKey is BVGPHYDJXNZCHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O3S/c1-22-14-8-13(9-15(23-2)16(14)21)11-19-20-17(24)18-10-12-6-4-3-5-7-12/h3-9,11,21H,10H2,1-2H3,(H2,18,20,24).
What are the key properties of 1-benzyl-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]thiourea?
1-benzyl-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]thiourea has a molecular weight of 345.42 g/mol, XLogP of 2.41, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]thiourea is sourced from PubChem (CID 3983204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).