1-phenyl-3-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]thiourea

C17H19N3O3S — CID 7575253

IUPAC1-phenyl-3-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]thiourea
SMILESCOc1cc(/C=N/NC(=S)Nc2ccccc2)cc(OC)c1OC
InChIInChI=1S/C17H19N3O3S/c1-21-14-9-12(10-15(22-2)16(14)23-3)11-18-20-17(24)19-13-7-5-4-6-8-13/h4-11H,1-3H3,(H2,19,20,24)/b18-11+
InChIKeyAIBMIQGSVBRQNH-WOJGMQOQSA-N
MW345.42 g/mol
LogP3.03
Rot. Bonds6

About 1-phenyl-3-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]thiourea

1-phenyl-3-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]thiourea (PubChem CID 7575253) has the molecular formula C17H19N3O3S and a molecular weight of 345.42 g/mol. Its IUPAC name is 1-phenyl-3-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name1-phenyl-3-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]thiourea
PubChem CID7575253
Molecular FormulaC17H19N3O3S
Molecular Weight345.42 g/mol
Exact Mass345.11
IUPAC Name1-phenyl-3-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]thiourea
SMILESCOc1cc(/C=N/NC(=S)Nc2ccccc2)cc(OC)c1OC
InChIInChI=1S/C17H19N3O3S/c1-21-14-9-12(10-15(22-2)16(14)23-3)11-18-20-17(24)19-13-7-5-4-6-8-13/h4-11H,1-3H3,(H2,19,20,24)/b18-11+
InChIKeyAIBMIQGSVBRQNH-WOJGMQOQSA-N
XLogP3.03
TPSA64.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

4-Methoxybenzaldehyde N-phenylthiosemicarbazone
CID 9554711
4-(4-Methoxyphenyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3-thiol
CID 986196
5-phenyl-4-{[(E)-(3,4,5-trimethoxyphenyl)methylidene]amino}-4H-1,2,4-triazole-3-thiol
CID 6860841
Pyridine, 3-[[[2-[(3,4,5-trimethoxyphenyl)methylidene]hydrazino]carbonothioyl]amino]-
CID 9562864
4-(p-Tolyl)-5-(3,4,5-trimethoxyphenyl)-4H-1,2,4-triazole-3-thiol
CID 1396566
1,3-Benzodioxole-5-carbaldehyde N-(3-methylphenyl)thiosemicarbazone
CID 6875631
4-Hydroxy-3-methoxybenzaldehyde N-phenylthiosemicarbazone
CID 135441799
2-Hydroxy-3-methoxybenzaldehyde N-phenylthiosemicarbazone
CID 135480447
4-phenyl-5-(3,4,5-trimethoxyphenyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione
CID 716384
4-[3-(trifluoromethyl)phenyl]-5-(3,4,5-trimethoxyphenyl)-4H-1,2,4-triazole-3-thiol
CID 1519786
4-(2-Trifluoromethyl-phenyl)-5-(3,4,5-trimethoxy-phenyl)-4H-[1,2,4]triazole-3-thiol
CID 1993631
(1Z)-1-(1,3-benzodioxol-5-yl)ethan-1-one N-phenylthiosemicarbazone
CID 6071478

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-3-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]thiourea?
The IUPAC name of 1-phenyl-3-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]thiourea (CID 7575253) is 1-phenyl-3-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]thiourea.
What is the SMILES notation for 1-phenyl-3-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]thiourea?
The canonical SMILES for 1-phenyl-3-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]thiourea is COc1cc(/C=N/NC(=S)Nc2ccccc2)cc(OC)c1OC.
What is the InChIKey of 1-phenyl-3-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]thiourea?
The InChIKey is AIBMIQGSVBRQNH-WOJGMQOQSA-N. The full InChI is InChI=1S/C17H19N3O3S/c1-21-14-9-12(10-15(22-2)16(14)23-3)11-18-20-17(24)19-13-7-5-4-6-8-13/h4-11H,1-3H3,(H2,19,20,24)/b18-11+.
What are the key properties of 1-phenyl-3-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]thiourea?
1-phenyl-3-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]thiourea has a molecular weight of 345.42 g/mol, XLogP of 3.03, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-3-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]thiourea is sourced from PubChem (CID 7575253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).