1-(2-methoxyphenyl)-3-[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]thiourea

C18H21N3O4S — CID 6906457

IUPAC1-(2-methoxyphenyl)-3-[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]thiourea
SMILESCOc1cc(OC)c(OC)cc1/C=N/NC(=S)Nc1ccccc1OC
InChIInChI=1S/C18H21N3O4S/c1-22-14-8-6-5-7-13(14)20-18(26)21-19-11-12-9-16(24-3)17(25-4)10-15(12)23-2/h5-11H,1-4H3,(H2,20,21,26)/b19-11+
InChIKeyGBCIBGXARKWPMK-YBFXNURJSA-N
MW375.45 g/mol
LogP3.04
Rot. Bonds7

About 1-(2-methoxyphenyl)-3-[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]thiourea

1-(2-methoxyphenyl)-3-[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]thiourea (PubChem CID 6906457) has the molecular formula C18H21N3O4S and a molecular weight of 375.45 g/mol. Its IUPAC name is 1-(2-methoxyphenyl)-3-[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name1-(2-methoxyphenyl)-3-[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]thiourea
PubChem CID6906457
Molecular FormulaC18H21N3O4S
Molecular Weight375.45 g/mol
Exact Mass375.13
IUPAC Name1-(2-methoxyphenyl)-3-[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]thiourea
SMILESCOc1cc(OC)c(OC)cc1/C=N/NC(=S)Nc1ccccc1OC
InChIInChI=1S/C18H21N3O4S/c1-22-14-8-6-5-7-13(14)20-18(26)21-19-11-12-9-16(24-3)17(25-4)10-15(12)23-2/h5-11H,1-4H3,(H2,20,21,26)/b19-11+
InChIKeyGBCIBGXARKWPMK-YBFXNURJSA-N
XLogP3.04
TPSA73.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(2-methoxyphenyl)-3-[(2-methoxyphenyl)methylideneamino]thiourea
CID 2404947
1-(2,3-dimethylphenyl)-3-[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]thiourea
CID 6902328
1-[(Z)-(2,4-dimethoxyphenyl)methylideneamino]-3-(2-methoxyphenyl)thiourea
CID 6046280
1-(2-methoxyphenyl)-3-[(E)-naphthalen-1-ylmethylideneamino]thiourea
CID 57398965
1-(2-chlorophenyl)-3-[(2-methoxyphenyl)methylideneamino]thiourea
CID 75596656
1-[(E)-1H-indol-3-ylmethylideneamino]-3-(2-methoxyphenyl)thiourea
CID 135683948
1-[(E)-(2,6-dichlorophenyl)methylideneamino]-3-(2-methoxyphenyl)thiourea
CID 6903336
1-[(2,6-difluorophenyl)methylideneamino]-3-(2-methoxyphenyl)thiourea
CID 3942663
1-[(3,4-dichlorophenyl)methylideneamino]-3-(2-methoxyphenyl)thiourea
CID 3430599
2,3-dimethoxy-6-[(Z)-[(2-methoxyphenyl)carbamothioylhydrazinylidene]methyl]benzoic acid
CID 8978898
1-[(2-methoxyphenyl)methylideneamino]-3-(2-propan-2-ylphenyl)thiourea
CID 75596667
1-(2-ethynylphenyl)-3-[(2-methoxyphenyl)methylideneamino]thiourea
CID 123144598

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyphenyl)-3-[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]thiourea?
The IUPAC name of 1-(2-methoxyphenyl)-3-[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]thiourea (CID 6906457) is 1-(2-methoxyphenyl)-3-[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]thiourea.
What is the SMILES notation for 1-(2-methoxyphenyl)-3-[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]thiourea?
The canonical SMILES for 1-(2-methoxyphenyl)-3-[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]thiourea is COc1cc(OC)c(OC)cc1/C=N/NC(=S)Nc1ccccc1OC.
What is the InChIKey of 1-(2-methoxyphenyl)-3-[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]thiourea?
The InChIKey is GBCIBGXARKWPMK-YBFXNURJSA-N. The full InChI is InChI=1S/C18H21N3O4S/c1-22-14-8-6-5-7-13(14)20-18(26)21-19-11-12-9-16(24-3)17(25-4)10-15(12)23-2/h5-11H,1-4H3,(H2,20,21,26)/b19-11+.
What are the key properties of 1-(2-methoxyphenyl)-3-[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]thiourea?
1-(2-methoxyphenyl)-3-[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]thiourea has a molecular weight of 375.45 g/mol, XLogP of 3.04, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyphenyl)-3-[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]thiourea is sourced from PubChem (CID 6906457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).