1-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-(2-methoxyphenyl)thiourea

C16H17N3O3S — CID 135472954

IUPAC1-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-(2-methoxyphenyl)thiourea
SMILESCOc1cc(/C=N/NC(=S)Nc2ccccc2OC)ccc1O
InChIInChI=1S/C16H17N3O3S/c1-21-14-6-4-3-5-12(14)18-16(23)19-17-10-11-7-8-13(20)15(9-11)22-2/h3-10,20H,1-2H3,(H2,18,19,23)/b17-10+
InChIKeyZWOVFBPNMSRBFV-LICLKQGHSA-N
MW331.40 g/mol
LogP2.73
Rot. Bonds5

About 1-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-(2-methoxyphenyl)thiourea

1-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-(2-methoxyphenyl)thiourea (PubChem CID 135472954) has the molecular formula C16H17N3O3S and a molecular weight of 331.40 g/mol. Its IUPAC name is 1-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-(2-methoxyphenyl)thiourea.

Molecular Properties

Compound Name1-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-(2-methoxyphenyl)thiourea
PubChem CID135472954
Molecular FormulaC16H17N3O3S
Molecular Weight331.40 g/mol
Exact Mass331.10
IUPAC Name1-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-(2-methoxyphenyl)thiourea
SMILESCOc1cc(/C=N/NC(=S)Nc2ccccc2OC)ccc1O
InChIInChI=1S/C16H17N3O3S/c1-21-14-6-4-3-5-12(14)18-16(23)19-17-10-11-7-8-13(20)15(9-11)22-2/h3-10,20H,1-2H3,(H2,18,19,23)/b17-10+
InChIKeyZWOVFBPNMSRBFV-LICLKQGHSA-N
XLogP2.73
TPSA75.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.40
LogP ≤ 52.73
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-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-(2-methoxyphenyl)thiourea?
The IUPAC name of 1-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-(2-methoxyphenyl)thiourea (CID 135472954) is 1-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-(2-methoxyphenyl)thiourea.
What is the SMILES notation for 1-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-(2-methoxyphenyl)thiourea?
The canonical SMILES for 1-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-(2-methoxyphenyl)thiourea is COc1cc(/C=N/NC(=S)Nc2ccccc2OC)ccc1O.
What is the InChIKey of 1-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-(2-methoxyphenyl)thiourea?
The InChIKey is ZWOVFBPNMSRBFV-LICLKQGHSA-N. The full InChI is InChI=1S/C16H17N3O3S/c1-21-14-6-4-3-5-12(14)18-16(23)19-17-10-11-7-8-13(20)15(9-11)22-2/h3-10,20H,1-2H3,(H2,18,19,23)/b17-10+.
What are the key properties of 1-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-(2-methoxyphenyl)thiourea?
1-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-(2-methoxyphenyl)thiourea has a molecular weight of 331.40 g/mol, XLogP of 2.73, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-(2-methoxyphenyl)thiourea is sourced from PubChem (CID 135472954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).