1-methyl-3-[(E)-(3-phenylmethoxyphenyl)methylideneamino]thiourea

C16H17N3OS — CID 7728948

IUPAC1-methyl-3-[(E)-(3-phenylmethoxyphenyl)methylideneamino]thiourea
SMILESCNC(=S)N/N=C/c1cccc(OCc2ccccc2)c1
InChIInChI=1S/C16H17N3OS/c1-17-16(21)19-18-11-14-8-5-9-15(10-14)20-12-13-6-3-2-4-7-13/h2-11H,12H2,1H3,(H2,17,19,21)/b18-11+
InChIKeyYSWFGHGCKZTLCM-WOJGMQOQSA-N
MW299.40 g/mol
LogP2.69
Rot. Bonds5

About 1-methyl-3-[(E)-(3-phenylmethoxyphenyl)methylideneamino]thiourea

1-methyl-3-[(E)-(3-phenylmethoxyphenyl)methylideneamino]thiourea (PubChem CID 7728948) has the molecular formula C16H17N3OS and a molecular weight of 299.40 g/mol. Its IUPAC name is 1-methyl-3-[(E)-(3-phenylmethoxyphenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name1-methyl-3-[(E)-(3-phenylmethoxyphenyl)methylideneamino]thiourea
PubChem CID7728948
Molecular FormulaC16H17N3OS
Molecular Weight299.40 g/mol
Exact Mass299.11
IUPAC Name1-methyl-3-[(E)-(3-phenylmethoxyphenyl)methylideneamino]thiourea
SMILESCNC(=S)N/N=C/c1cccc(OCc2ccccc2)c1
InChIInChI=1S/C16H17N3OS/c1-17-16(21)19-18-11-14-8-5-9-15(10-14)20-12-13-6-3-2-4-7-13/h2-11H,12H2,1H3,(H2,17,19,21)/b18-11+
InChIKeyYSWFGHGCKZTLCM-WOJGMQOQSA-N
XLogP2.69
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[(Z)-[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-3-methylthiourea
CID 6025568
1-[[3-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]-3-methylthiourea
CID 4164336
1-benzyl-3-[(3-phenylmethoxyphenyl)methylideneamino]thiourea
CID 1348293
1-(2-methylphenyl)-3-[(E)-(3-phenylmethoxyphenyl)methylideneamino]thiourea
CID 6904284
1-(3-methylphenyl)-3-[(Z)-(3-phenylmethoxyphenyl)methylideneamino]thiourea
CID 5432034
1-[[3-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-3-methylthiourea
CID 4164243
N-[(E)-(3-phenylmethoxyphenyl)methylideneamino]methanamine
CID 110337182
1-(2-methoxyphenyl)-3-[(3-phenylmethoxyphenyl)methylideneamino]thiourea
CID 2394274
1-[(E)-(2-hydroxy-4-phenylmethoxyphenyl)methylideneamino]-3-methylthiourea
CID 139086277
N-[(E)-(3-phenylmethoxyphenyl)methylideneamino]-N'-[(Z)-(3-phenylmethoxyphenyl)methylideneamino]butanediamide
CID 98079441
2-phenyl-N-[(3-phenylmethoxyphenyl)methylideneamino]acetamide
CID 932175
[[3-[(4-methylphenyl)methoxy]phenyl]methylideneamino]thiourea
CID 900233

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[(E)-(3-phenylmethoxyphenyl)methylideneamino]thiourea?
The IUPAC name of 1-methyl-3-[(E)-(3-phenylmethoxyphenyl)methylideneamino]thiourea (CID 7728948) is 1-methyl-3-[(E)-(3-phenylmethoxyphenyl)methylideneamino]thiourea.
What is the SMILES notation for 1-methyl-3-[(E)-(3-phenylmethoxyphenyl)methylideneamino]thiourea?
The canonical SMILES for 1-methyl-3-[(E)-(3-phenylmethoxyphenyl)methylideneamino]thiourea is CNC(=S)N/N=C/c1cccc(OCc2ccccc2)c1.
What is the InChIKey of 1-methyl-3-[(E)-(3-phenylmethoxyphenyl)methylideneamino]thiourea?
The InChIKey is YSWFGHGCKZTLCM-WOJGMQOQSA-N. The full InChI is InChI=1S/C16H17N3OS/c1-17-16(21)19-18-11-14-8-5-9-15(10-14)20-12-13-6-3-2-4-7-13/h2-11H,12H2,1H3,(H2,17,19,21)/b18-11+.
What are the key properties of 1-methyl-3-[(E)-(3-phenylmethoxyphenyl)methylideneamino]thiourea?
1-methyl-3-[(E)-(3-phenylmethoxyphenyl)methylideneamino]thiourea has a molecular weight of 299.40 g/mol, XLogP of 2.69, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[(E)-(3-phenylmethoxyphenyl)methylideneamino]thiourea is sourced from PubChem (CID 7728948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).