1-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-3-phenylthiourea

C16H17N3O2S — CID 7636941

IUPAC1-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-3-phenylthiourea
SMILESCOc1ccc(/C=N/NC(=S)Nc2ccccc2)cc1OC
InChIInChI=1S/C16H17N3O2S/c1-20-14-9-8-12(10-15(14)21-2)11-17-19-16(22)18-13-6-4-3-5-7-13/h3-11H,1-2H3,(H2,18,19,22)/b17-11+
InChIKeyZPGKVDVCGXSDFV-GZTJUZNOSA-N
MW315.40 g/mol
LogP3.02
Rot. Bonds5

About 1-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-3-phenylthiourea

1-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-3-phenylthiourea (PubChem CID 7636941) has the molecular formula C16H17N3O2S and a molecular weight of 315.40 g/mol. Its IUPAC name is 1-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-3-phenylthiourea.

Molecular Properties

Compound Name1-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-3-phenylthiourea
PubChem CID7636941
Molecular FormulaC16H17N3O2S
Molecular Weight315.40 g/mol
Exact Mass315.10
IUPAC Name1-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-3-phenylthiourea
SMILESCOc1ccc(/C=N/NC(=S)Nc2ccccc2)cc1OC
InChIInChI=1S/C16H17N3O2S/c1-20-14-9-8-12(10-15(14)21-2)11-17-19-16(22)18-13-6-4-3-5-7-13/h3-11H,1-2H3,(H2,18,19,22)/b17-11+
InChIKeyZPGKVDVCGXSDFV-GZTJUZNOSA-N
XLogP3.02
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.40
LogP ≤ 53.02
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-3-phenylthiourea?
The IUPAC name of 1-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-3-phenylthiourea (CID 7636941) is 1-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-3-phenylthiourea.
What is the SMILES notation for 1-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-3-phenylthiourea?
The canonical SMILES for 1-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-3-phenylthiourea is COc1ccc(/C=N/NC(=S)Nc2ccccc2)cc1OC.
What is the InChIKey of 1-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-3-phenylthiourea?
The InChIKey is ZPGKVDVCGXSDFV-GZTJUZNOSA-N. The full InChI is InChI=1S/C16H17N3O2S/c1-20-14-9-8-12(10-15(14)21-2)11-17-19-16(22)18-13-6-4-3-5-7-13/h3-11H,1-2H3,(H2,18,19,22)/b17-11+.
What are the key properties of 1-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-3-phenylthiourea?
1-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-3-phenylthiourea has a molecular weight of 315.40 g/mol, XLogP of 3.02, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-3-phenylthiourea is sourced from PubChem (CID 7636941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).