[[3-[(4-methylphenyl)methoxy]phenyl]methylideneamino]thiourea

C16H17N3OS — CID 900233

IUPAC[[3-[(4-methylphenyl)methoxy]phenyl]methylideneamino]thiourea
SMILESCc1ccc(COc2cccc(C=NNC(N)=S)c2)cc1
InChIInChI=1S/C16H17N3OS/c1-12-5-7-13(8-6-12)11-20-15-4-2-3-14(9-15)10-18-19-16(17)21/h2-10H,11H2,1H3,(H3,17,19,21)
InChIKeyFIUWIAVVIIRZBN-UHFFFAOYSA-N
MW299.40 g/mol
LogP2.74
Rot. Bonds5

About [[3-[(4-methylphenyl)methoxy]phenyl]methylideneamino]thiourea

[[3-[(4-methylphenyl)methoxy]phenyl]methylideneamino]thiourea (PubChem CID 900233) has the molecular formula C16H17N3OS and a molecular weight of 299.40 g/mol. Its IUPAC name is [[3-[(4-methylphenyl)methoxy]phenyl]methylideneamino]thiourea.

Molecular Properties

Compound Name[[3-[(4-methylphenyl)methoxy]phenyl]methylideneamino]thiourea
PubChem CID900233
Molecular FormulaC16H17N3OS
Molecular Weight299.40 g/mol
Exact Mass299.11
IUPAC Name[[3-[(4-methylphenyl)methoxy]phenyl]methylideneamino]thiourea
SMILESCc1ccc(COc2cccc(C=NNC(N)=S)c2)cc1
InChIInChI=1S/C16H17N3OS/c1-12-5-7-13(8-6-12)11-20-15-4-2-3-14(9-15)10-18-19-16(17)21/h2-10H,11H2,1H3,(H3,17,19,21)
InChIKeyFIUWIAVVIIRZBN-UHFFFAOYSA-N
XLogP2.74
TPSA59.64 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 ≤ 52.74
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

[(E)-[3-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]thiourea
CID 110340789
1-methyl-3-[(E)-(3-phenylmethoxyphenyl)methylideneamino]thiourea
CID 7728948
2-amino-N-[(E)-[3-[(4-methylphenyl)methoxy]phenyl]methylideneamino]benzamide
CID 21370999
1-[(Z)-[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-3-methylthiourea
CID 6025568
3-hydroxy-N-[(E)-[3-[(4-methylphenyl)methoxy]phenyl]methylideneamino]benzamide
CID 17126659
5-[[3-[(carbamothioylhydrazinylidene)methyl]phenoxy]methyl]furan-2-carboxylic acid
CID 168535569
N-(2,6-dimethylphenyl)-N'-[[3-[(4-methylphenyl)methoxy]phenyl]methylideneamino]oxamide
CID 5082451
N-[[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-4-methylbenzamide
CID 4081735
[3-[(Z)-(carbamothioylhydrazinylidene)methyl]phenyl] 4-methylbenzoate
CID 5426343
1-ethyl-3-[[3-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]thiourea
CID 4230405
N'-[(Z)-[3-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-N-(2-methylpropyl)oxamide
CID 8902517
ethyl 3-[3-[(carbamothioylhydrazinylidene)methyl]phenoxy]propanoate
CID 168535660

Frequently Asked Questions

What is the IUPAC name of [[3-[(4-methylphenyl)methoxy]phenyl]methylideneamino]thiourea?
The IUPAC name of [[3-[(4-methylphenyl)methoxy]phenyl]methylideneamino]thiourea (CID 900233) is [[3-[(4-methylphenyl)methoxy]phenyl]methylideneamino]thiourea.
What is the SMILES notation for [[3-[(4-methylphenyl)methoxy]phenyl]methylideneamino]thiourea?
The canonical SMILES for [[3-[(4-methylphenyl)methoxy]phenyl]methylideneamino]thiourea is Cc1ccc(COc2cccc(C=NNC(N)=S)c2)cc1.
What is the InChIKey of [[3-[(4-methylphenyl)methoxy]phenyl]methylideneamino]thiourea?
The InChIKey is FIUWIAVVIIRZBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3OS/c1-12-5-7-13(8-6-12)11-20-15-4-2-3-14(9-15)10-18-19-16(17)21/h2-10H,11H2,1H3,(H3,17,19,21).
What are the key properties of [[3-[(4-methylphenyl)methoxy]phenyl]methylideneamino]thiourea?
[[3-[(4-methylphenyl)methoxy]phenyl]methylideneamino]thiourea has a molecular weight of 299.40 g/mol, XLogP of 2.74, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [[3-[(4-methylphenyl)methoxy]phenyl]methylideneamino]thiourea is sourced from PubChem (CID 900233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).