[(E)-[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]thiourea

C16H16ClN3O2S — CID 6872500

IUPAC[(E)-[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]thiourea
SMILESCOc1cccc(/C=N/NC(N)=S)c1OCc1ccccc1Cl
InChIInChI=1S/C16H16ClN3O2S/c1-21-14-8-4-6-11(9-19-20-16(18)23)15(14)22-10-12-5-2-3-7-13(12)17/h2-9H,10H2,1H3,(H3,18,20,23)/b19-9+
InChIKeyHQTOYWBSZQFPMY-DJKKODMXSA-N
MW349.84 g/mol
LogP3.09
Rot. Bonds6

About [(E)-[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]thiourea

[(E)-[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]thiourea (PubChem CID 6872500) has the molecular formula C16H16ClN3O2S and a molecular weight of 349.84 g/mol. Its IUPAC name is [(E)-[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]thiourea.

Molecular Properties

Compound Name[(E)-[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]thiourea
PubChem CID6872500
Molecular FormulaC16H16ClN3O2S
Molecular Weight349.84 g/mol
Exact Mass349.07
IUPAC Name[(E)-[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]thiourea
SMILESCOc1cccc(/C=N/NC(N)=S)c1OCc1ccccc1Cl
InChIInChI=1S/C16H16ClN3O2S/c1-21-14-8-4-6-11(9-19-20-16(18)23)15(14)22-10-12-5-2-3-7-13(12)17/h2-9H,10H2,1H3,(H3,18,20,23)/b19-9+
InChIKeyHQTOYWBSZQFPMY-DJKKODMXSA-N
XLogP3.09
TPSA68.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.84
LogP ≤ 53.09
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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Frequently Asked Questions

What is the IUPAC name of [(E)-[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]thiourea?
The IUPAC name of [(E)-[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]thiourea (CID 6872500) is [(E)-[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]thiourea.
What is the SMILES notation for [(E)-[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]thiourea?
The canonical SMILES for [(E)-[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]thiourea is COc1cccc(/C=N/NC(N)=S)c1OCc1ccccc1Cl.
What is the InChIKey of [(E)-[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]thiourea?
The InChIKey is HQTOYWBSZQFPMY-DJKKODMXSA-N. The full InChI is InChI=1S/C16H16ClN3O2S/c1-21-14-8-4-6-11(9-19-20-16(18)23)15(14)22-10-12-5-2-3-7-13(12)17/h2-9H,10H2,1H3,(H3,18,20,23)/b19-9+.
What are the key properties of [(E)-[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]thiourea?
[(E)-[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]thiourea has a molecular weight of 349.84 g/mol, XLogP of 3.09, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]thiourea is sourced from PubChem (CID 6872500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).