1-[(3-methoxy-2-phenylmethoxyphenyl)methylideneamino]-3-methylthiourea

C17H19N3O2S — CID 4607886

IUPAC1-[(3-methoxy-2-phenylmethoxyphenyl)methylideneamino]-3-methylthiourea
SMILESCNC(=S)NN=Cc1cccc(OC)c1OCc1ccccc1
InChIInChI=1S/C17H19N3O2S/c1-18-17(23)20-19-11-14-9-6-10-15(21-2)16(14)22-12-13-7-4-3-5-8-13/h3-11H,12H2,1-2H3,(H2,18,20,23)
InChIKeyUIJKAMNTOLNQRK-UHFFFAOYSA-N
MW329.43 g/mol
LogP2.70
Rot. Bonds6

About 1-[(3-methoxy-2-phenylmethoxyphenyl)methylideneamino]-3-methylthiourea

1-[(3-methoxy-2-phenylmethoxyphenyl)methylideneamino]-3-methylthiourea (PubChem CID 4607886) has the molecular formula C17H19N3O2S and a molecular weight of 329.43 g/mol. Its IUPAC name is 1-[(3-methoxy-2-phenylmethoxyphenyl)methylideneamino]-3-methylthiourea.

Molecular Properties

Compound Name1-[(3-methoxy-2-phenylmethoxyphenyl)methylideneamino]-3-methylthiourea
PubChem CID4607886
Molecular FormulaC17H19N3O2S
Molecular Weight329.43 g/mol
Exact Mass329.12
IUPAC Name1-[(3-methoxy-2-phenylmethoxyphenyl)methylideneamino]-3-methylthiourea
SMILESCNC(=S)NN=Cc1cccc(OC)c1OCc1ccccc1
InChIInChI=1S/C17H19N3O2S/c1-18-17(23)20-19-11-14-9-6-10-15(21-2)16(14)22-12-13-7-4-3-5-8-13/h3-11H,12H2,1-2H3,(H2,18,20,23)
InChIKeyUIJKAMNTOLNQRK-UHFFFAOYSA-N
XLogP2.70
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.43
LogP ≤ 52.70
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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Related Compounds

1-ethyl-3-[(E)-(3-methoxy-2-phenylmethoxyphenyl)methylideneamino]thiourea
CID 7710641
1-tert-butyl-3-[(3-methoxy-2-phenylmethoxyphenyl)methylideneamino]thiourea
CID 2798118
1-methyl-3-[(E)-(2-phenylmethoxyphenyl)methylideneamino]thiourea
CID 7575217
1-methyl-3-[(2-phenylmethoxyphenyl)methylideneamino]thiourea
CID 4159494
4-amino-N-[(Z)-(3-methoxy-2-phenylmethoxyphenyl)methylideneamino]benzamide
CID 110514932
2-amino-N-[(E)-(3-methoxy-2-phenylmethoxyphenyl)methylideneamino]benzamide
CID 110339182
1-[(E)-(3-ethoxy-2-methoxyphenyl)methylideneamino]-3-methylthiourea
CID 110508409
4-[[2-[(Z)-(carbamothioylhydrazinylidene)methyl]-6-methoxyphenoxy]methyl]benzoic acid
CID 126193703
1-[[2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-prop-2-enylthiourea
CID 3632699
1-[(E)-[2-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-prop-2-enylthiourea
CID 44636928
[(E)-[3-methoxy-2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]urea
CID 110340334
[[2-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]thiourea
CID 168535031

Frequently Asked Questions

What is the IUPAC name of 1-[(3-methoxy-2-phenylmethoxyphenyl)methylideneamino]-3-methylthiourea?
The IUPAC name of 1-[(3-methoxy-2-phenylmethoxyphenyl)methylideneamino]-3-methylthiourea (CID 4607886) is 1-[(3-methoxy-2-phenylmethoxyphenyl)methylideneamino]-3-methylthiourea.
What is the SMILES notation for 1-[(3-methoxy-2-phenylmethoxyphenyl)methylideneamino]-3-methylthiourea?
The canonical SMILES for 1-[(3-methoxy-2-phenylmethoxyphenyl)methylideneamino]-3-methylthiourea is CNC(=S)NN=Cc1cccc(OC)c1OCc1ccccc1.
What is the InChIKey of 1-[(3-methoxy-2-phenylmethoxyphenyl)methylideneamino]-3-methylthiourea?
The InChIKey is UIJKAMNTOLNQRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O2S/c1-18-17(23)20-19-11-14-9-6-10-15(21-2)16(14)22-12-13-7-4-3-5-8-13/h3-11H,12H2,1-2H3,(H2,18,20,23).
What are the key properties of 1-[(3-methoxy-2-phenylmethoxyphenyl)methylideneamino]-3-methylthiourea?
1-[(3-methoxy-2-phenylmethoxyphenyl)methylideneamino]-3-methylthiourea has a molecular weight of 329.43 g/mol, XLogP of 2.70, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-methoxy-2-phenylmethoxyphenyl)methylideneamino]-3-methylthiourea is sourced from PubChem (CID 4607886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).